IngredientID 11124

Rhoifolin

C27H30O14

Relationship Network

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Herb: 12Ingredient: 1Reference: 2Target: 5Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11124
Core Entity Id: 15529
Source Entity Count: 1
Preferred Name: Rhoifolin
Name En
Pubchem Id: 5282150
Smiles Canonical: c1(O[C@@]([H])(O[C@]2([H])C([H])([H])O[H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC(c4c([H])c([H])c(O[H]) c([H])c4[H])=C([H])C5=O)c5c(O[H])c1[H]
Molecular Formula: C27H30O14
Molecular Weight: 578.5230
Inchikey: RPMNUQRUHXIGHK-PYXJVEIZSA-N
Inchi: InChI=1S/C27H30O14/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/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,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)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
Cas Id
Ob Score: 6.6843
Mol Logp: -1.0983
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 6
Drug Likeness: 0.1740
Polar Surface Area: 225.0000
Molecular Volume: 351.0000
Alogp: 0.0000

Names

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

Name

Apigenin-7-O-Neohesperidoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Apigenin-7-O-Neohesperidoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apigenin-7-O-neohesperidoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Apigenin-7-O-neohesperidoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Apigenin-7-o-neohesperidoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Apigenin-7-o-neohesperidoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rhoifolin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rhoifolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rhoifolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rhoifolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rhoifolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

枸橘叶

Role

TCM_name

Source

TCMBank

Preferred

Name

GOU JU YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Trifoliate-orange Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17306-46-6

Role

alias

Source

itcmdb_public

Preferred

Name

17306-46-6

Role

alias

Source

HERB_v2

Preferred

Name

2-(4-Hydroxyphenyl)-5-hydroxy-7-[2-O-(alpha-L-rhamnopyranosyl)-D-glucopyranosyloxy]-4H-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(-L-rhamnopyranosyl)-beta-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

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

Role

alias

Source

SymMap_v2

Preferred

Name

7-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

7-[[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

A811485

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS032948453

Role

alias

Source

SymMap_v2

Preferred

Name

Apigenin 7-O-neohesperidoside

Role

alias

Source

SymMap_v2

Preferred

Name

Apigenin 7-O-neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin 7-O-neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin-7-Neohesperidoside

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-7-Neohesperidoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin-7-O-rhamnoglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin-7-O-rhamnoglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31227

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:31227

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 241-335-4

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 241-335-4

Role

alias

Source

itcmdb_public

Preferred

Name

K86F9AKS2A

Role

alias

Source

HERB_v2

Preferred

Name

K86F9AKS2A

Role

alias

Source

itcmdb_public

Preferred

Name

RHIOFOLEN

Role

alias

Source

HERB_v2

Preferred

Name

RHIOFOLEN

Role

alias

Source

itcmdb_public

Preferred

Name

Rhoifolin

Role

alias

Source

itcmdb_public

Preferred

Name

Rhoifolin

Role

alias

Source

HERB_v2

Preferred

Name

Rhoifoloside

Role

alias

Source

HERB_v2

Preferred

Name

Rhoifoloside

Role

alias

Source

SymMap_v2

Preferred

Name

Rhoifoloside

Role

alias

Source

itcmdb_public

Preferred

Name

(2R)-naringin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Apigenin-7-O-Neohesperidoside枸橘叶GOU JU YETrifoliate-orange Leaf17306-46-62-(4-Hydroxyphenyl)-5-hydroxy-7-[2-O-(alpha-L-rhamnopyranosyl)-D-glucopyranosyloxy]-4H-1-benzopyran-4-one5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(-L-rhamnopyranosyl)-beta-D-glucopyranoside7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one7-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one7-[[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-oneA811485AKOS032948453Apigenin 7-O-neohesperidosideApigenin-7-NeohesperidosideApigenin-7-O-rhamnoglucosideCHEBI:31227EINECS 241-335-4K86F9AKS2ARHIOFOLENRhoifoloside(2R)-naringin

Cross References

Trusted external identifiers retained for this final record.

Cas

17306-46-6

Herb

HBIN016476HBIN042285

Npass

NPC65003NPC84793

Tcmid

14972459539891

Tcmsp

MOL000010

Sym Map

SMIT02200SMIT02700SMIT14334

Tcm Id

1104

Pub Chem

5282150

Tcmbank

TCMBANKIN039793TCMBANKIN057111TCMBANKIN015246

Etcm Ingredient

Apigenin-7-O-neohesperidosideRhoifolin(2R)-naringin

Itcmdb Generated

ITX-INGREDIENT-1962AE0D18D1ITX-INGREDIENT-589B9F5F332AITX-INGREDIENT-AF468932D86EITX-INGREDIENT-B66DAB03AFB3ITX-INGREDIENT-4101B0AFBC84ITX-INGREDIENT-AE86D95A9607

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C27H30O14/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/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

Mol Wt

578.5230000000005

Smiles

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

37 Flag

C Count

Mol Log P

-1.0983

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

RPMNUQRUHXIGHK-PYXJVEIZSA-N

Ob Score

6.684254852

Suppress

Tcm Name

枸橘枸橘叶

Tcm Name2

GOU JUGOU JU YE

Mol2 Path

/TCM_database/2003_3d_all/7341.mol2/TCM_database/2007_3d_all/01497.mol2

Reference

66, 660, 1632, 1672, 1673, 1674, 4698, 5508

Num Hdonors

Tcm Name En

Trifol iate-orange Trifoliate-orange Leaf

Level1 Name

15.祛风湿药(23-26)

Level2 Name

3.祛风湿强筋骨药(5-5)

Num H Donors

Drug Likeness

0.174

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and bone(sinew) strengthening medicinal

Isomeric Smiles

C[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(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

Molecule Weight

578.57

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O

Herb Alias Names

Rhoifolin17306-46-6RhoifolosideApigenin 7-O-neohesperidosideApigenin-7-NeohesperidosideApigenin-7-O-rhamnoglucosideCHEBI:31227K86F9AKS2ARHIOFOLENEINECS 241-335-4

Molecular Weight

578.160

Molecular Volume

351

Molecular Weight

579

Molecule Formula

C27H30O14

Molecular Formula

C27H30O14

Molecular Formula

C27H30O14

Molecular Formula

C27H30O14

Num Rotatable Bonds

Link Ingredient Id

2200.0

Num Rotatable Bonds

Molecular Polar Surface Area

225

Fda Maximum Daily Dose (Fdamdd)

0.009

Quantitative Estimate Of Drug Likeness（Qed）

0.174