IngredientID 7261

Naringin

C15H14O3

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7261
Core Entity Id: 11253
Source Entity Count: 1
Preferred Name: Naringin
Name En
Pubchem Id: 10399472
Smiles Canonical: COc1c(OC)c(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
Molecular Formula: C15H14O3
Molecular Weight: 242.2740
Inchikey: DFPMSGMNTNDNHN-CSIAVLANSA-N
Inchi: InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2-
Isomeric Smiles: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
Cas Id
Ob Score: 6.9178
Mol Logp: -1.1652
Num H Donors: 0
Num H Acceptors: 14
Num Rotatable Bonds: 3
Drug Likeness: 0.2020
Polar Surface Area: 103.6800
Molecular Volume: 286.0600
Alogp: 0.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

5-[(Z)-2-(4-Methoxyphenyl)Vinyl]Resorcinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

No-Biletin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5,6,7,8,3',4' -hexamethoxyflavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5,6,7,8,3',4'-Hexamethoxyflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5,6,7,8,3',4'-hexamethoxyflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5,6,7,8,3',4'-hexamethoxyflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5-[(Z)-2-(4-Methoxyphenyl)Vinyl]Resorcinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-[(Z)-2-(4-methoxyphenyl)vinyl]resorcinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-[(z)-2-(4-methoxyphenyl)vinyl]resorcinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5-[(z)-2-(4-methoxyphenyl)vinyl]resorcinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Naringenin-7-o-beta-d-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Naringenin-7-o-beta-d-neohesperidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Naringin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Naringin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Naringin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Naringin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

No-biletin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Nobiletin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Nobiletin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

naringin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

naringin;Naringenin- 7- O- β- D- neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

nobiletin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

nobiletin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

川陈皮素

Role

TCM_name

Source

TCMBank

Preferred

Name

枳壳;桶柑;橘皮;川橘;蕉柑皮;金橘叶;团集艾纳香;雷公藤;橘皮(陈皮)

Role

TCM_name

Source

TCMBank

Preferred

Name

橘皮(陈皮)

Role

TCM_name

Source

TCMBank

Preferred

Name

陈皮;香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus wilsonii Tanaka

Role

TCM_name2

Source

TCMBank

Preferred

Name

JU PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHI KE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pericarpium Citri Reticulatae;XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Seville Orange Unrape Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tangerine Pericarp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydrox

Role

alias

Source

SymMap_v2

Preferred

Name

Role

alias

Source

TCMBank

Preferred

Name

Role

alias

Source

TCMBank

Preferred

Name

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-Naringin

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-Naringin

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-Naringin

Role

alias

Source

TCMBank

Preferred

Name

(2S)-Naringin

Role

alias

Source

HERB_v2

Preferred

Name

(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)

Role

alias

Source

SymMap_v2

Preferred

Name

(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)

Role

alias

Source

TCMBank

Preferred

Name

(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

10236-47-2

Role

alias

Source

TCMBank

Preferred

Name

10236-47-2

Role

alias

Source

SymMap_v2

Preferred

Name

10236-47-2

Role

alias

Source

HERB_v2

Preferred

Name

10236-47-2

Role

alias

Source

itcmdb_public

Preferred

Name

10236-69-8

Role

alias

Source

TCMBank

Preferred

Name

10236-69-8

Role

alias

Source

SymMap_v2

Preferred

Name

109010-50-6

Role

alias

Source

SymMap_v2

Preferred

Name

109010-50-6

Role

alias

Source

TCMBank

Preferred

Name

11032-31-8

Role

alias

Source

SymMap_v2

Preferred

Name

11032-31-8

Role

alias

Source

TCMBank

Preferred

Name

17784-35-9

Role

alias

Source

TCMBank

Preferred

Name

17784-35-9

Role

alias

Source

SymMap_v2

Preferred

Name

2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

236N472

Role

alias

Source

SymMap_v2

Preferred

Name

236N472

Role

alias

Source

TCMBank

Preferred

Name

3',4',5,6,7,8-Hexamethoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

3',4',5,6,7,8-Hexamethoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

30174-44-8

Role

alias

Source

SymMap_v2

Preferred

Name

30174-44-8

Role

alias

Source

TCMBank

Preferred

Name

30552-25-1

Role

alias

Source

SymMap_v2

Preferred

Name

30552-25-1

Role

alias

Source

TCMBank

Preferred

Name

38664-96-9

Role

alias

Source

SymMap_v2

Preferred

Name

38664-96-9

Role

alias

Source

TCMBank

Preferred

Name

4'5-diOH-Flavone-7-rhgluc

Role

alias

Source

TCMBank

Preferred

Name

4'5-diOH-Flavone-7-rhgluc

Role

alias

Source

SymMap_v2

Preferred

Name

478-01-3

Role

alias

Source

itcmdb_public

Preferred

Name

478-01-3

Role

alias

Source

HERB_v2

Preferred

Name

478-01-3

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannapyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl), (S)-

Role

alias

Source

SymMap_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannapyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl), (S)-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-

Role

alias

Source

SymMap_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-

Role

alias

Source

TCMBank

Preferred

Name

5,6,7,8,3',4'-Hexamethoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

5,6,7,8,3',4'-Hexamethoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,6,7,8,3',4'-Hexamethoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-7-(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-4-chromanon

Role

alias

Source

SymMap_v2

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-7-(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-4-chromanon

Role

alias

Source

TCMBank

Preferred

Name

5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

5-[(Z)-2-(4-methoxyphenyl)vinyl]benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

7-(2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4',5,7-trihydroxyflavone

Role

alias

Source

SymMap_v2

Preferred

Name

7-(2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4',5,7-trihydroxyflavone

Role

alias

Source

TCMBank

Preferred

Name

7-(2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4,5,7-trihydroxyflavone;Naringin

Role

alias

Source

SymMap_v2

Preferred

Name

7-[[2-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2(S)-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

7-[[2-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2(S)-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

AC1L9CSZ

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L9CSZ

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000139

Role

alias

Source

SymMap_v2

Preferred

Name

ACon1_000139

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000921

Role

alias

Source

TCMBank

Preferred

Name

AI3-19008

Role

alias

Source

TCMBank

Preferred

Name

AI3-19008

Role

alias

Source

SymMap_v2

Preferred

Name

AIDS-003056

Role

alias

Source

TCMBank

Preferred

Name

AKOS016034302

Role

alias

Source

TCMBank

Preferred

Name

AKOS016034302

Role

alias

Source

SymMap_v2

Preferred

Name

AS-12929

Role

alias

Source

TCMBank

Preferred

Name

AS-12929

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50241582

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50241582

Role

alias

Source

TCMBank

Preferred

Name

BG00878320

Role

alias

Source

TCMBank

Preferred

Name

BG00878320

Role

alias

Source

SymMap_v2

Preferred

Name

BIDD:ER0262

Role

alias

Source

SymMap_v2

Preferred

Name

BIDD:ER0262

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000632

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000632

Role

alias

Source

SymMap_v2

Preferred

Name

BRD-K02953697-002-03-3

Role

alias

Source

SymMap_v2

Preferred

Name

BRD-K02953697-002-03-3

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000574

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000574

Role

alias

Source

SymMap_v2

Preferred

Name

C-23277

Role

alias

Source

TCMBank

Preferred

Name

C-23277

Role

alias

Source

SymMap_v2

Preferred

Name

C09789

Role

alias

Source

SymMap_v2

Preferred

Name

C09789

Role

alias

Source

TCMBank

Preferred

Name

C10112

Role

alias

Source

TCMBank

Preferred

Name

C27H32O14

Role

alias

Source

SymMap_v2

Preferred

Name

C27H32O14

Role

alias

Source

TCMBank

Preferred

Name

CC-32461

Role

alias

Source

SymMap_v2

Preferred

Name

CC-32461

Role

alias

Source

TCMBank

Preferred

Name

CCG-208591

Role

alias

Source

SymMap_v2

Preferred

Name

CCG-208591

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 9012

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 9012

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28819

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28819

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28819

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:28819

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL313687

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL313687

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL451532

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL451532

Role

alias

Source

TCMBank

Preferred

Name

CS-5632

Role

alias

Source

TCMBank

Preferred

Name

CS-5632

Role

alias

Source

SymMap_v2

Preferred

Name

DFPMSGMNTNDNHN-ZPHOTFPESA-N

Role

alias

Source

TCMBank

Preferred

Name

DFPMSGMNTNDNHN-ZPHOTFPESA-N

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID6022478

Role

alias

Source

TCMBank

Preferred

Name

DTXSID6022478

Role

alias

Source

SymMap_v2

Preferred

Name

DivK1c_000247

Role

alias

Source

SymMap_v2

Preferred

Name

DivK1c_000247

Role

alias

Source

TCMBank

Preferred

Name

EINECS 233-566-4

Role

alias

Source

SymMap_v2

Preferred

Name

EINECS 233-566-4

Role

alias

Source

TCMBank

Preferred

Name

Flavone, 5,6,7,8,3',4'-hexamethoxy

Role

alias

Source

TCMBank

Preferred

Name

GTPL4738

Role

alias

Source

TCMBank

Preferred

Name

GTPL4738

Role

alias

Source

SymMap_v2

Preferred

Name

HMS2231M18

Role

alias

Source

TCMBank

Preferred

Name

HMS2231M18

Role

alias

Source

SymMap_v2

Preferred

Name

HMS500M09

Role

alias

Source

TCMBank

Preferred

Name

HMS500M09

Role

alias

Source

SymMap_v2

Preferred

Name

HY-N0153

Role

alias

Source

SymMap_v2

Preferred

Name

HY-N0153

Role

alias

Source

TCMBank

Preferred

Name

Hexamethoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

Hexamethoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

Hexamethoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000247

Role

alias

Source

SymMap_v2

Preferred

Name

IDI1_000247

Role

alias

Source

TCMBank

Preferred

Name

J10148

Role

alias

Source

SymMap_v2

Preferred

Name

J10148

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000247

Role

alias

Source

SymMap_v2

Preferred

Name

KBio1_000247

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001922

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001519

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5348711723

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5348711723

Role

alias

Source

SymMap_v2

Preferred

Name

MEGxp0_000930

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001877

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001877

Role

alias

Source

SymMap_v2

Preferred

Name

MFCD00148888

Role

alias

Source

TCMBank

Preferred

Name

MFCD00148888

Role

alias

Source

SymMap_v2

Preferred

Name

MLS000069459

Role

alias

Source

TCMBank

Preferred

Name

MLS000069459

Role

alias

Source

SymMap_v2

Preferred

Name

MLS000574877

Role

alias

Source

TCMBank

Preferred

Name

MLS000759462

Role

alias

Source

TCMBank

Preferred

Name

MLS000877030

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-742-592

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-742-592

Role

alias

Source

SymMap_v2

Preferred

Name

N2371

Role

alias

Source

SymMap_v2

Preferred

Name

N2371

Role

alias

Source

TCMBank

Preferred

Name

N7TD9J649B

Role

alias

Source

itcmdb_public

Preferred

Name

N7TD9J649B

Role

alias

Source

TCMBank

Preferred

Name

N7TD9J649B

Role

alias

Source

SymMap_v2

Preferred

Name

N7TD9J649B

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00095703-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00142617-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00142617-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00142617-02

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00142617-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00142617-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00142617-03

Role

alias

Source

SymMap_v2

Preferred

Name

NCI60_041691

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000247

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000247

Role

alias

Source

SymMap_v2

Preferred

Name

NSC 76751

Role

alias

Source

TCMBank

Preferred

Name

NSC-76751

Role

alias

Source

HERB_v2

Preferred

Name

NSC-76751

Role

alias

Source

itcmdb_public

Preferred

Name

NSC618903

Role

alias

Source

TCMBank

Preferred

Name

Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]

Role

alias

Source

SymMap_v2

Preferred

Name

Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Naringenin 7-O-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Naringenin 7-O-neohesperidoside

Role

alias

Source

SymMap_v2

Preferred

Name

Naringenin 7-O-neohesperidoside

Role

alias

Source

TCMBank

Preferred

Name

Naringenin 7-O-neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Naringenin 7-Rhamnoglucoside

Role

alias

Source

SymMap_v2

Preferred

Name

Naringenin 7-Rhamnoglucoside

Role

alias

Source

TCMBank

Preferred

Name

Naringenin 7-Rhamnoglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Naringenin 7-Rhamnoglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Naringenin-7-beta-neohesperidoside

Role

alias

Source

TCMBank

Preferred

Name

Naringenin-7-beta-neohesperidoside

Role

alias

Source

SymMap_v2

Preferred

Name

Naringenine-7-rhamnosidoglucoside

Role

alias

Source

SymMap_v2

Preferred

Name

Naringenine-7-rhamnosidoglucoside

Role

alias

Source

TCMBank

Preferred

Name

Naringin

Role

alias

Source

TCMBank

Preferred

Name

Naringin (Naringoside)

Role

alias

Source

SymMap_v2

Preferred

Name

Naringin (Naringoside)

Role

alias

Source

TCMBank

Preferred

Name

Naringin hydrate

Role

alias

Source

SymMap_v2

Preferred

Name

Naringin hydrate

Role

alias

Source

TCMBank

Preferred

Name

Naringoside

Role

alias

Source

itcmdb_public

Preferred

Name

Naringoside

Role

alias

Source

TCMBank

Preferred

Name

Naringoside

Role

alias

Source

HERB_v2

Preferred

Name

Naringoside

Role

alias

Source

SymMap_v2

Preferred

Name

Naringoside, Naringenine-7-rhamnosidoglucoside, 10236-47-2

Role

alias

Source

TCMBank

Preferred

Name

Naringoside, Naringenine-7-rhamnosidoglucoside, 10236-47-2

Role

alias

Source

SymMap_v2

Preferred

Name

Nobiletin

Role

alias

Source

TCMBank

Preferred

Name

Nobiletin

Role

alias

Source

HERB_v2

Preferred

Name

Nobiletin

Role

alias

Source

itcmdb_public

Preferred

Name

Prestwick0_000467

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick0_000467

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000467

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick1_000467

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000467

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick2_000467

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000467

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000467

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL23432

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL23432

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL4732963

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4732963

Role

alias

Source

itcmdb_public

Preferred

Name

SDCCGMLS-0066776.P001

Role

alias

Source

TCMBank

Preferred

Name

SMR000059108

Role

alias

Source

TCMBank

Preferred

Name

SMR000059108

Role

alias

Source

SymMap_v2

Preferred

Name

SMR000156231

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001654

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002513

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002513

Role

alias

Source

SymMap_v2

Preferred

Name

SPECTRUM1505268

Role

alias

Source

TCMBank

Preferred

Name

SR-01000736681

Role

alias

Source

TCMBank

Preferred

Name

SR-01000736681

Role

alias

Source

SymMap_v2

Preferred

Name

SR-01000736681-4

Role

alias

Source

TCMBank

Preferred

Name

SR-01000736681-4

Role

alias

Source

SymMap_v2

Preferred

Name

SR-01000736681-5

Role

alias

Source

TCMBank

Preferred

Name

SR-01000736681-5

Role

alias

Source

SymMap_v2

Preferred

Name

ST072162

Role

alias

Source

SymMap_v2

Preferred

Name

ST072162

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-40898

Role

alias

Source

SymMap_v2

Preferred

Name

STOCK1N-40898

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001697

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000921

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001020

Role

alias

Source

TCMBank

Preferred

Name

UNII-D65ILJ7WLY

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-D65ILJ7WLY

Role

alias

Source

HERB_v2

Preferred

Name

UNII-N7TD9J649B

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-N7TD9J649B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-N7TD9J649B

Role

alias

Source

TCMBank

Preferred

Name

UNII-N7TD9J649B

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC01531669

Role

alias

Source

TCMBank

Preferred

Name

ZINC8143604

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC8143604

Role

alias

Source

TCMBank

Preferred

Name

aurantiin

Role

alias

Source

SymMap_v2

Preferred

Name

aurantiin

Role

alias

Source

itcmdb_public

Preferred

Name

aurantiin

Role

alias

Source

HERB_v2

Preferred

Name

aurantiin

Role

alias

Source

TCMBank

Preferred

Name

cid_25075

Role

alias

Source

SymMap_v2

Preferred

Name

cid_25075

Role

alias

Source

TCMBank

Preferred

Name

cid_442428

Role

alias

Source

SymMap_v2

Preferred

Name

cid_442428

Role

alias

Source

TCMBank

Preferred

Name

naringin

Role

alias

Source

SymMap_v2

Preferred

Name

s2329

Role

alias

Source

TCMBank

Preferred

Name

s2329

Role

alias

Source

SymMap_v2

Preferred

Name

yphenyl)chroman-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

yphenyl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5-[(Z)-2-(4-Methoxyphenyl)Vinyl]ResorcinolNo-Biletin5,6,7,8,3',4' -hexamethoxyflavone5,6,7,8,3',4'-HexamethoxyflavoneNaringenin-7-o-beta-d-neohesperidosideNobiletinnaringin;Naringenin- 7- O- β- D- neohesperidoside川陈皮素枳壳;桶柑;橘皮;川橘;蕉柑皮;金橘叶;团集艾纳香;雷公藤;橘皮(陈皮)橘皮(陈皮)陈皮;香橼香橼Citrus wilsonii TanakaJU PIZHI KEPericarpium Citri Reticulatae;XIANG YUANSeville Orange Unrape FruitTangerine PericarpXIANG YUAN(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydrox(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one(2S)-Naringin(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one(S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one10236-47-210236-69-8109010-50-611032-31-817784-35-92-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-chromenone2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromen-4-one2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-chromone2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one236N4723',4',5,6,7,8-Hexamethoxyflavone30174-44-830552-25-138664-96-94'5-diOH-Flavone-7-rhgluc478-01-34H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy- (9CI)4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannapyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl), (S)-4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-7-(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-4-chromanon5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol5-[(Z)-2-(4-methoxyphenyl)vinyl]benzene-1,3-diol7-(2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4',5,7-trihydroxyflavone7-(2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4,5,7-trihydroxyflavone;Naringin7-[[2-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2(S)-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneAC1L9CSZACon1_000139ACon1_000921AI3-19008AIDS-003056AKOS016034302AS-12929BDBM50241582BG00878320BIDD:ER0262BPBio1_000632BRD-K02953697-002-03-3BSPBio_000574C-23277C09789C10112C27H32O14CC-32461CCG-208591CCRIS 9012CHEBI:28819CHEMBL313687CHEMBL451532CS-5632DFPMSGMNTNDNHN-ZPHOTFPESA-NDTXSID6022478DivK1c_000247EINECS 233-566-4Flavone, 5,6,7,8,3',4'-hexamethoxyGTPL4738HMS2231M18HMS500M09HY-N0153HexamethoxyflavoneIDI1_000247J10148KBio1_000247KBio3_001922KBioGR_001519MCULE-5348711723MEGxp0_000930MEGxp0_001877MFCD00148888MLS000069459MLS000574877MLS000759462MLS000877030MolPort-001-742-592N2371N7TD9J649BNCGC00095703-01NCGC00142617-01NCGC00142617-02NCGC00142617-03NCI60_041691NINDS_000247NSC 76751NSC-76751NSC618903Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucosideNaringenin 7-O-neohesperidosideNaringenin 7-RhamnoglucosideNaringenin-7-beta-neohesperidosideNaringenine-7-rhamnosidoglucosideNaringin (Naringoside)Naringin hydrateNaringosideNaringoside, Naringenine-7-rhamnosidoglucoside, 10236-47-2Prestwick0_000467Prestwick1_000467Prestwick2_000467Prestwick3_000467SCHEMBL23432SCHEMBL4732963SDCCGMLS-0066776.P001SMR000059108SMR000156231SPBio_001654SPBio_002513SPECTRUM1505268SR-01000736681SR-01000736681-4SR-01000736681-5ST072162STOCK1N-40898Spectrum2_001697Spectrum3_000921Spectrum4_001020UNII-D65ILJ7WLYUNII-N7TD9J649BZINC01531669ZINC8143604aurantiincid_25075cid_442428s2329yphenyl)chroman-4-one5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

10236-47-2478-01-3

Hit

C0243C0249

Herb

HBIN011101HBIN011962HBIN036377HBIN036380HBIN037171HBIN037172

Npass

NPC138360NPC141078NPC142860NPC145708NPC85233NPC90520

Tcmid

152781562634449357619509

Tcmsp

MOL005812MOL005828MOL006698MOL006699

Sym Map

SMIT00233SMIT00234SMIT08269SMIT25732

Tcm Id

1087910880133331333413348133491408014081158751587615877158781588215883158841588515886158871588815889158901589115892158931589415895158961589715898158991607916080160911853018531185321853318534185351853618537185381853918540185411854218554185551855618557185581916819169204062040722622337623377233782337923380233812338223383233842338523419234202342123422

Pub Chem

10399472123131351290100932507530006274260889244242844414535813645933923528465153514636710627723447478798891740219

Tcmbank

TCMBANKIN008484TCMBANKIN009390TCMBANKIN024373TCMBANKIN052430TCMBANKIN056772TCMBANKIN057668TCMBANKIN060176TCMBANKIN061494

Etcm Ingredient

5,6,7,8,3',4' -hexamethoxyflavoneNaringinnobiletin

Itcmdb Generated

ITX-INGREDIENT-129E584C0557ITX-INGREDIENT-1571A45847B9ITX-INGREDIENT-59FCD013A74CITX-INGREDIENT-5F74C8594DADITX-INGREDIENT-7B86188995DFITX-INGREDIENT-7F5D84EC1E96ITX-INGREDIENT-BAFE62C641B2ITX-INGREDIENT-D19E710079E2ITX-INGREDIENT-E6E71F7858F4

Attributes

Merged source attributes and domain-specific metadata.

3.250073.510083.51247

1.992312.0792.11902

2.142322.235472.2701

Bic

0.614910.66930.67379

Cic

1.24481.34551.6079

Phi

5.49126.555646.75902

Sic

0.669010.723030.7382

Log D

1.0632.5843.038

Sc 0

2729

Sc 1

2931

Sc 2

4244

Type

Blood ingredients,Other ingredientsBlood ingredients,Other ingredients,QC ingredientsOther ingredients

Alog P

01.0632.5863.038

Chi 0

19.714821.129

Chi 1

12.959514.0355

Chi 2

11.266111.6482

In Ch I

InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2-InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

Mol Wt

242.274402.3990000000002580.5390000000006

Pmi X

203.758241.673241.677254.906

Energy

71.0691.5399.33

Sc 3 C

Sc 3 P

6165

Smiles

C([H])([H])([H])Oc1c(OC([H])([H])[H])c(C(=O)C([H])=C(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c(OC([H])([H])[H])c1OC([H])([H])[H]C1(OC([H])([H])[H])=C(OC([H])([H])[H])[C@]2([H])[C@@]([H])(OC(c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])=C([H])C2=O)C(OC([H])([H])[H])=C1OC([H])([H])[H]CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)OCOC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OCO(c1c(OC([H])([H])[H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H])C([H])([H])[H]O=C1C([H])([H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])Oc(c([H])c(O[C@@]3([H])[C@]([H])(O[C@]([H])(O[C@@]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H]) (O[H])[C@@]([H])(C([H])([H])O[H])O3)c([H])c5O[H])c15c1(OC([H])([H])[H])c(OC([H])([H])[H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H]

Zagreb

142150

37 Flag

Chi 3 C

1.693891.83196

Chi 3 P

10.286110.8765

Chi V 0

15.153317.075417.2301

Chi V 1

7.824458.601998.83292

Chi V 2

5.515515.881786.20008

C Count

2127

Kappa 1

21.702723.6587

Kappa 2

10.54349.21201

Kappa 3

4.024724.48

Mol Log P

-1.16523.2768000000000023.511600000000001

N Count

O Count

148

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

105.825108.02196.287

Chi 3 Ch

Dipole X

-0.93146-0.93186-1.319282.37624

Dipole Y

-4.65287-5.05435-5.05483-8.06816

Dipole Z

-1.104640.000230.044330.04439

Iac Mean

1.458521.469551.49698

In Ch Ikey

DFPMSGMNTNDNHN-CSIAVLANSA-NDFPMSGMNTNDNHN-ZPHOTFPESA-NIHVRWFJGOIWMGC-IHWYPQMZSA-NMRIAQLRQZPPODS-UHFFFAOYSA-N

Is Chiral

Ob Score

6.9178158976.9178166.91861.66961.66943961.6694393272.3772.3702378672.370238

Suppress

Tcm Name

川陈皮素枳壳;桶柑;橘皮;川橘;蕉柑皮;金橘叶;团集艾纳香;雷公藤;橘皮(陈皮)橘皮橘皮(陈皮)陈皮;香橼香橼

Admet Bbb

-0.478-0.994-1.088

Chi V 3 C

0.636690.647930.69943

Chi V 3 P

4.076074.48424.84738

Es Sum D O

12.83613.01813.076

Es Sum T N

E Adj Equ

394.108424.467

E Adj Mag

536.955568.43

Hba Count

Hbd Count

Iac Total

67.364174.947577.302

Jurs Rasa

0.713870.809540.834780.83507

Jurs Rncg

0.124770.125450.12855

Jurs Rncs

0.721952.285066.19816

Jurs Rpcg

0.116830.1260.134

Jurs Rpcs

0.536140.943420.97098

Jurs Rpsa

0.164920.165210.190450.28612

Jurs Sasa

546.74606.796607.011609.826

Jurs Tasa

390.306493.68506.722

Jurs Tpsa

100.075100.289116.146156.433

Num Atoms

2729

Num Bonds

2931

Num Rings

Shadow Xy

105.517110.729115.895115.907

Shadow Xz

46.194249.769249.769460.4328

Shadow Yz

28.801631.627331.627544.2992

Shadow Nu

2.730944.290924.291414.77914

Tcm Name2

Citrus wilsonii TanakaJU PIZHI KE

V Adj Equ

292.06319.295

V Adj Mag

339.763369.16

Mol2 Path

/TCM_database/2003_3d_all/3830.mol2/TCM_database/2003_3d_all/6311.mol2/TCM_database/5.理气药(22-22)/橘皮/structure/nobiletin.mol2/TCM_database/5.理气药(22-22)/陈皮/structure/nobiletin.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus wilsonii Tanaka/Structures/naringin.mol2

Reference

24,5,660,683,658

Chi V 3 Ch

Dipole Mag

4.960835.139725.140128.4108

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

019.21

Es Sum Ss O

27.35338.40338.729

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.334921.28321.5368

Kappa 2 Am

7.668148.932669.10127

Kappa 3 Am

3.196753.628423.71568

Num Hdonors

028

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

4.0785.2025.263

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.7051.7492.975

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.2511.3721.43

Es Sum Dss C

-0.011-0.2451.445

Es Sum S Ch3

5.6428.8739.003

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

267.397294.365294.57997.1691

Jurs Dpsa 3

58.96259.035762.343974.1434

Jurs Fnsa 1

0.257260.257520.280750.41113

Jurs Fnsa 2

-0.71075-0.71148-0.78744-1.14562

Jurs Fnsa 3

-0.05674-0.05684-0.06569-0.10104

Jurs Fpsa 1

0.588860.719240.742470.74273

Jurs Fpsa 2

0.850291.049691.14021.14061

Jurs Fpsa 3

0.034570.036540.040420.04043

Jurs Pnsa 1

156.109156.323171.214224.785

Jurs Pnsa 2

-431.279-431.871-480.198-626.352

Jurs Pnsa 3

-34.4262-34.4999-40.058-55.2417

Jurs Ppsa 1

321.954438.612450.688

Jurs Ppsa 3

18.901722.28624.5358

Jurs Wnsa 1

104.411122.89994.726194.8897

Jurs Wnsa 2

-261.698-262.15-292.837-342.452

Jurs Wnsa 3

-20.8897-20.9418-24.4284-30.2028

Jurs Wpsa 1

176.025267.477273.476273.572

Jurs Wpsa 3

10.334313.590614.888214.8935

Num Pi Bonds

Tcm Name En

JU PIPericarpium Citri Reticulatae;XIANG YUANSeville Orange Unrape FruitTangerine PericarpXIANG YUAN

Level1 Name

5.理气药(22-22)

Admet Psa 2 D

103.58279.811

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

-1.5310

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

028

Admet Alog P98

1.0632.5863.038

Admet Ext Ppb

-0.668489-1.751753.09729

Drug Likeness

0.2020.5940.812

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

1438

Num Fragments

Num Hydrogens

182224

Num Ring Bonds

Organic Count

2729

Rad Of Gyration

3.199783.206433.331133.33132

Shadow Xyfrac

0.628980.636810.64285

Shadow Xzfrac

0.640740.763690.83604

Shadow Yzfrac

0.695750.752770.82051

Strain Energy

46.4947.959.84

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

374.1402.131404.147

Molecular Sasa

568.519616.26621.619

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.049116.2516.722316.7233

Shadow Ylength

10.323510.780810.781410.8343

Shadow Zlength

3.400193.896923.897135.87676

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OCCOC1=CC=C(C=C1)/C=C\C2=CC(=CC(=C2)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

Molecular Savol

502.903537.409546.275

Molecule Weight

242.29402.43580.59

Num Atom Classes

2729

Num Bridge Bonds

Num H Acceptors

148

Num Repeat Units

Admet Ext Cyp2 D6

-0.410073-1.34575-6.24436

Admet Solubility

-2.504-3.888-4.228

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)OCOC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OCCOC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O

Herb Alias Names

Nobiletin478-01-3Hexamethoxyflavone3',4',5,6,7,8-Hexamethoxyflavone2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-oneNSC-76751CCRIS 9012UNII-D65ILJ7WLY

Minimized Energy

23.1639.4945.04

Molecular Weight

402.130404.150580.180

Molecular Volume

286.06332.7333.73334.08358

Molecular Weight

374.341402.395402.4 g/mol404.41580.53581

Molecule Formula

C21H22O8|C21H22O8153C27H32O14|C27H42O14

Num Macro Chains

Molecular Formula

C21H22O8C21H24O8C27H32O14

Molecular Formula

C19H18O8C21H22O8C21H24O8C27H32O14

Molecular Formula

C15H14O3C21H22O8C27H32O14

Num Rotatable Bonds

367

Num Aromatic Bonds

126

Num Aromatic Rings

Num Explicit Atoms

2729

Num Explicit Bonds

2931

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

567

Molecular Polar Sasa

144.64785.7055

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.909-3.597-4.064

Admet Ext Hepatotoxic

-1.55595-4.134830.615883

Admet Unknown Alog P98

Molecular Surface Area

376.62424.75427.15

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

103.6822581.68

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.1370.1390.254

Admet Ext Ppb Applicability#Md

11.380312.50259.93281

Fda Maximum Daily Dose (Fdamdd)

0.0090.0200.036

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.341312.333813.1717

Admet Ext Ppb Applicability#Mdpvalue

0.0265680.2991990.919387

Molecular Fractional Polar Surface Area

0.1910.1920.275

Admet Ext Hepatotoxic Applicability#Md

11.41269.392519.59063

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0002020.0014150.011511

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0015380.1989920.273925

Quantitative Estimate Of Drug Likeness（Qed）

0.2020.5940.686