IngredientID 27162

Narirutin

C27H32O14

Relationship Network

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Trial: 1Herb: 12Ingredient: 1Target: 4Links: 17

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27162
Core Entity Id: 33377
Source Entity Count: 1
Preferred Name: Narirutin
Name En
Pubchem Id: 442431
Smiles Canonical: c1(O[H])c([H])c([H])c([C@]2([H])Oc(c([H])c(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O4)[C@]([H])(O[H])[C@@]([H])(O[H])[C@] 3([H])O[H])c([H])c5O[H])c5C(=O)C2([H])[H])c([H])c1[H]
Molecular Formula: C27H32O14
Molecular Weight: 580.5390
Inchikey: HXTFHSYLYXVTHC-AJHDJQPGSA-N
Inchi: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
Cas Id: 14259-46-2
Ob Score: 8.1478
Mol Logp: -1.1652
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 6
Drug Likeness: 0.2020
Polar Surface Area: 225.0000
Molecular Volume: 359.0000
Alogp: 0.0000

Names

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

Name

Narirutin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Narirutin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Narirutin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

narirutin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

narirutin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

陈皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Pericarpium Citri Reticulatae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-4-chromanone

Role

alias

Source

TCMBank

Preferred

Name

(2S)-Narirutin

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-Narirutin

Role

alias

Source

HERB_v2

Preferred

Name

06M5EAT0YC

Role

alias

Source

HERB_v2

Preferred

Name

06M5EAT0YC

Role

alias

Source

itcmdb_public

Preferred

Name

14259-46-2

Role

alias

Source

HERB_v2

Preferred

Name

14259-46-2

Role

alias

Source

TCMBank

Preferred

Name

14259-46-2

Role

alias

Source

itcmdb_public

Preferred

Name

C09793

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28705

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28705

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28705

Role

alias

Source

itcmdb_public

Preferred

Name

Isonaringenin

Role

alias

Source

HERB_v2

Preferred

Name

Isonaringenin

Role

alias

Source

itcmdb_public

Preferred

Name

Isonaringin

Role

alias

Source

HERB_v2

Preferred

Name

Isonaringin

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12140236

Role

alias

Source

TCMBank

Preferred

Name

Naringenin 7-O-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

Naringenin 7-O-rutinoside

Role

alias

Source

TCMBank

Preferred

Name

Naringenin 7-O-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

Naringenin 7-beta-rutinoside

Role

alias

Source

HERB_v2

Preferred

Name

Naringenin 7-beta-rutinoside

Role

alias

Source

itcmdb_public

Preferred

Name

narirutin

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.

陈皮Pericarpium Citri Reticulatae(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychroman-4-one(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-4-chromanone(2S)-Narirutin06M5EAT0YC14259-46-2C09793CHEBI:28705IsonaringeninIsonaringinLMPK12140236Naringenin 7-O-rutinosideNaringenin 7-beta-rutinoside5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

14259-46-2

Herb

HBIN036381

Npass

NPC271270

Tcmid

15279

Tcmsp

MOL013336

Sym Map

SMIT13999SMIT16816

Tcm Id

2420

Pub Chem

442431

Tcmbank

TCMBANKIN044127

Etcm Ingredient

narirutin

Itcmdb Generated

ITX-INGREDIENT-575D6FD4EFE4

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

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

Mol Wt

580.5390000000006

Cas Id

14259-46-2

Smiles

c1(O[H])c([H])c([H])c([C@]2([H])Oc(c([H])c(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O4)[C@]([H])(O[H])[C@@]([H])(O[H])[C@] 3([H])O[H])c([H])c5O[H])c5C(=O)C2([H])[H])c([H])c1[H]

37 Flag

C Count

Mol Log P

-1.1652

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HXTFHSYLYXVTHC-AJHDJQPGSA-N

Ob Score

8.1477557238.1477568.148

Suppress

Tcm Name

陈皮

Mol2 Path

/TCM_database/5.理气药(22-22)/陈皮/structure/narirutin.mol2

Num Hdonors

Tcm Name En

Pericarpium Citri Reticulatae

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.202

Num Hacceptors

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

Molecule Weight

580.59

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

Herb Alias Names

14259-46-2IsonaringeninIsonaringin(2S)-NarirutinNaringenin 7-O-rutinosideNaringenin-7-O-rutinosideCHEBI:2870506M5EAT0YCNaringenin 7-beta-rutinoside

Molecular Weight

580.180

Molecular Volume

359

Molecular Weight

581

Molecule Formula

C27H32O14

Molecular Formula

C27H32O14

Molecular Formula

C27H32O14

Molecular Formula

C27H32O14

Num Rotatable Bonds

Link Ingredient Id

13999.0

Num Rotatable Bonds

Molecular Polar Surface Area

225

Fda Maximum Daily Dose (Fdamdd)

0.017

Quantitative Estimate Of Drug Likeness（Qed）

0.202