IngredientID 27372

Neohesperidin

C16H14O6

Relationship Network

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Herb: 12Ingredient: 1Reference: 4Target: 13Links: 29

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27372
Core Entity Id: 33611
Source Entity Count: 1
Preferred Name: Neohesperidin
Name En
Pubchem Id: 122173139
Smiles Canonical: c1(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(O[C@]([H])(c4c([H])c (O[H])c(OC([H])([H])[H])c([H])c4[H])C([H])([H])C5=O)c5c(O[H])c1[H]
Molecular Formula: C16H14O6
Molecular Weight: 302.2820
Inchikey: ARGKVCXINMKCAZ-UZRWAPQLSA-N
Inchi: InChI=1S/C16H14O6/c1-21-11-3-8(2-9(17)4-11)14-7-13(20)16-12(19)5-10(18)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O
Cas Id: 13241-33-3
Ob Score: 11.1740
Mol Logp: -1.1566
Num H Donors: 3
Num H Acceptors: 15
Num Rotatable Bonds: 2
Drug Likeness: 0.1850
Polar Surface Area: 234.0000
Molecular Volume: 378.0000
Alogp: 0.0000

Names

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

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(3-Hydroxy-5-Methoxy-Phenyl)Chroman-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Neohesperidin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(3-Hydroxy-5-Methoxy-Phenyl)Chroman-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

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

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

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

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2s)-7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)chroman-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2s)-7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-methylol-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)chroman-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neohesperidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neohesperidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neohesperidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neohesperidin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neohesperidin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neohesperidin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

neo-hesperidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

neohesperidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

neohesperidin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus wilsonii Tanaka

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

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-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)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-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-4-chromanone

Role

alias

Source

TCMBank

Preferred

Name

(2S)-NEOHESPERIDIN

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-NEOHESPERIDIN

Role

alias

Source

HERB_v2

Preferred

Name

(S)-4'-Methoxy-3',5,7-trihydroxyflavanone-7-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-4'-Methoxy-3',5,7-trihydroxyflavanone-7-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

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-(3-hydroxy-5-methoxyphenyl)chroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

13241-33-3

Role

alias

Source

HERB_v2

Preferred

Name

13241-33-3

Role

alias

Source

itcmdb_public

Preferred

Name

5,7,3'-Trihydroxy-5'-methoxyflavanone

Role

alias

Source

HERB_v2

Preferred

Name

5,7,3'-Trihydroxy-5'-methoxyflavanone

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS022168203

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS022168203

Role

alias

Source

HERB_v2

Preferred

Name

Alysifolinone

Role

alias

Source

itcmdb_public

Preferred

Name

Alysifolinone

Role

alias

Source

HERB_v2

Preferred

Name

BRD-K96299080-001-02-7

Role

alias

Source

HERB_v2

Preferred

Name

BRD-K96299080-001-02-7

Role

alias

Source

itcmdb_public

Preferred

Name

CCG-270225

Role

alias

Source

itcmdb_public

Preferred

Name

CCG-270225

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:59016

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:59016

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4303218

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4303218

Role

alias

Source

itcmdb_public

Preferred

Name

Hesperetin 7-O-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Hesperetin 7-O-neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Hesperetin-7-neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Hesperetin-7-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12140222

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12140222

Role

alias

Source

HERB_v2

Preferred

Name

MFCD16661259

Role

alias

Source

HERB_v2

Preferred

Name

MFCD16661259

Role

alias

Source

itcmdb_public

Preferred

Name

NEOHESPERIDIN [USP-RS]

Role

alias

Source

HERB_v2

Preferred

Name

NEOHESPERIDIN [USP-RS]

Role

alias

Source

itcmdb_public

Preferred

Name

Neohesperdin

Role

alias

Source

HERB_v2

Preferred

Name

Neohesperdin

Role

alias

Source

itcmdb_public

Preferred

Name

OA5C88H3L0

Role

alias

Source

HERB_v2

Preferred

Name

OA5C88H3L0

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL23079150

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL23079150

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OA5C88H3L0

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OA5C88H3L0

Role

alias

Source

itcmdb_public

Preferred

Name

s2332

Role

alias

Source

itcmdb_public

Preferred

Name

s2332

Role

alias

Source

HERB_v2

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.

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-Methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-5-Hydroxy-2-(3-Hydroxy-5-Methoxy-Phenyl)Chroman-4-OneNeohesperidin_Qtneo-hesperidin香橼Citrus wilsonii TanakaXIANG YUAN(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)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-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)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-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-4-chromanone(2S)-NEOHESPERIDIN(S)-4'-Methoxy-3',5,7-trihydroxyflavanone-7-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside](S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-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-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)chroman-4-one13241-33-35,7,3'-Trihydroxy-5'-methoxyflavanoneAKOS022168203AlysifolinoneBRD-K96299080-001-02-7CCG-270225CHEBI:59016CHEMBL4303218Hesperetin 7-O-neohesperidosideHesperetin-7-neohesperidosideLMPK12140222MFCD16661259NEOHESPERIDIN [USP-RS]NeohesperdinOA5C88H3L0SCHEMBL23079150UNII-OA5C88H3L0s23325.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

13241-33-3

Herb

HBIN006782HBIN036642HBIN036643

Tcmid

15396

Tcmsp

MOL001797MOL001798MOL005980MOL013383

Sym Map

SMIT01532SMIT04154SMIT04155SMIT07663

Tcm Id

2367

Pub Chem

1221731391296277471775103023299024211957247216854260788942608011442439453581384578067339591820153

Tcmbank

TCMBANKIN003777TCMBANKIN009765TCMBANKIN009816

Etcm Ingredient

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxy-phenyl)chroman-4-oneneohesperidin

Itcmdb Generated

ITX-INGREDIENT-2668F03EB8B7ITX-INGREDIENT-4568B4AA8AF1ITX-INGREDIENT-BA919E28FC69

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C16H14O6/c1-21-11-3-8(2-9(17)4-11)14-7-13(20)16-12(19)5-10(18)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-14-6-15(31)20-16(32)8-17(41-18(20)7-14)11-3-12(30)5-13(4-11)38-2/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Mol Wt

302.282610.5650000000007

Cas Id

13241-33-3

Smiles

c1(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(O[C@]([H])(c4c([H])c (O[H])c(OC([H])([H])[H])c([H])c4[H])C([H])([H])C5=O)c5c(O[H])c1[H]

37 Flag

C Count

Mol Log P

-1.15662.518500000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ARGKVCXINMKCAZ-UZRWAPQLSA-NTWAZWVPPDIUVOD-UZRWAPQLSA-NYNYGAMJOLICYES-AWEZNQCLSA-N

Ob Score

11.17411.17403411.174034357.4407365371.16885871.1688584871.169

Suppress

Tcm Name

香橼

Tcm Name2

Citrus wilsonii Tanaka

Mol2 Path

/TCM_database/5.理气药(22-22)/香橼/Citrus wilsonii Tanaka/Structures/neo-hesperidin.mol2

Num Hdonors

Tcm Name En

XIANG YUAN

Level1 Name

5.理气药(22-22)

Num H Donors

Drug Likeness

0.1850.789

Num Hacceptors

156

Level1 Name En

qi-regulating medicinal

Isomeric Smiles

COC1=CC(=CC(=C1)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)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)OC)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(=CC(=C5)OC)O)O)CO)O)O)O)O)O

Molecule Weight

302.3610.62

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=CC(=C5)OC)O)O)CO)O)O)O)O)OCOC1=CC(=CC(=C1)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O

Herb Alias Names

MFCD16661259NeohesperdinCHEMBL4303218SCHEMBL23079150s2332AKOS022168203CCG-270225BRD-K96299080-001-02-7(S)-4'-Methoxy-3',5,7-trihydroxyflavanone-7-[2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside](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-(3-hydroxy-5-methoxyphenyl)chroman-4-one

Molecular Weight

610.190

Molecular Volume

378

Molecular Weight

610.56611

Molecule Formula

C28H34O15

Molecular Formula

C28H34O15

Molecular Formula

C28H34O15

Molecular Formula

C16H14O6C28H34O15

Num Rotatable Bonds

Link Ingredient Id

1532.0

Num Rotatable Bonds

Molecular Polar Surface Area

234

Fda Maximum Daily Dose (Fdamdd)

0.0060.132

Quantitative Estimate Of Drug Likeness（Qed）

0.185