IngredientID 19139

Fellavine

C20H20O6

Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19139
Core Entity Id: 24452
Source Entity Count: 1
Preferred Name: Fellavine
Name En
Pubchem Id: 101643010
Smiles Canonical: CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C
Molecular Formula: C20H20O6
Molecular Weight: 356.3740
Inchikey: GRDZTDZJQRPNCN-YIANMRPHSA-N
Inchi: InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1
Isomeric Smiles: CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Cas Id: 52589-11-4
Ob Score: 3.5806
Mol Logp: 0.4625
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 3
Drug Likeness: 0.2630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Phellamurin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Phellamurin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Fellavine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Fellavine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Fellavine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neophellamuretin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Neophellamuretin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neophellamuretin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Phellamurin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phellamurin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Phellamurin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Phellamurin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Phellamurin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Phellamurin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Phellamurin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Phellamurin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

neophellamuretin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

phellamurin;Fellavine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

phellamurin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄柏(黄檗);日本黄柏;台湾黄檗

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG BAI;RI BEN HUANG BAI;TAI WAN HUANG BO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Amur Corktree;Japan Corktree*;Taiwan Corktree*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2r,3r)-5,7,4'-trihydroxy-8-(3-methylbut-2-enyl)dihydroflavonol

Role

alias

Source

HERB_v2

Preferred

Name

(2r,3r)-5,7,4'-trihydroxy-8-(3-methylbut-2-enyl)dihydroflavonol

Role

alias

Source

itcmdb_public

Preferred

Name

3,4',5,7-Tetrahydroxy-8-isoprenylflavanone-7-O-glucoside

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (2R-trans)-

Role

alias

Source

TCMBank

Preferred

Name

52589-11-4

Role

alias

Source

HERB_v2

Preferred

Name

52589-11-4

Role

alias

Source

TCMBank

Preferred

Name

52589-11-4

Role

alias

Source

itcmdb_public

Preferred

Name

52589-20-5

Role

alias

Source

itcmdb_public

Preferred

Name

52589-20-5

Role

alias

Source

HERB_v2

Preferred

Name

8-Prenyldihydrokaempferol 7-glucoside

Role

alias

Source

TCMBank

Preferred

Name

8-Prenyldihydrokaempferol 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

8-Prenyldihydrokaempferol 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

AC1OG930

Role

alias

Source

TCMBank

Preferred

Name

AC1OG930

Role

alias

Source

SymMap_v2

Preferred

Name

ACon1_000824

Role

alias

Source

TCMBank

Preferred

Name

AKOS040762107

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762107

Role

alias

Source

itcmdb_public

Preferred

Name

C09808

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8048

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8048

Role

alias

Source

HERB_v2

Preferred

Name

CS-0148976

Role

alias

Source

HERB_v2

Preferred

Name

CS-0148976

Role

alias

Source

itcmdb_public

Preferred

Name

DA-56106

Role

alias

Source

itcmdb_public

Preferred

Name

DA-56106

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00200563

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00200563

Role

alias

Source

HERB_v2

Preferred

Name

FELLAVIN

Role

alias

Source

itcmdb_public

Preferred

Name

FELLAVIN

Role

alias

Source

HERB_v2

Preferred

Name

FLACOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

FLACOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Fellavine

Role

alias

Source

HERB_v2

Preferred

Name

Fellavine

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8726

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8726

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_002039

Role

alias

Source

TCMBank

Preferred

Name

Neophellamuretin

Role

alias

Source

HERB_v2

Preferred

Name

Neophellamuretin

Role

alias

Source

itcmdb_public

Preferred

Name

Phellamurin

Role

alias

Source

TCMBank

Preferred

Name

Phellamurin

Role

alias

Source

HERB_v2

Preferred

Name

Phellamurin

Role

alias

Source

itcmdb_public

Preferred

Name

STOCK1N-50527

Role

alias

Source

TCMBank

Preferred

Name

UXB86HY2NK

Role

alias

Source

itcmdb_public

Preferred

Name

UXB86HY2NK

Role

alias

Source

HERB_v2

Preferred

Name

ZINC04098359

Role

alias

Source

TCMBank

Preferred

Name

ZINC4273378

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC4273378

Role

alias

Source

TCMBank

Preferred

Name

dihydro avonol glucoside phellamurin_qt

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

PhellamurinPhellamurin_QtNeophellamuretinphellamurin;Fellavine黄柏(黄檗);日本黄柏;台湾黄檗HUANG BAI;RI BEN HUANG BAI;TAI WAN HUANG BOAmur Corktree;Japan Corktree*;Taiwan Corktree*(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(2r,3r)-5,7,4'-trihydroxy-8-(3-methylbut-2-enyl)dihydroflavonol3,4',5,7-Tetrahydroxy-8-isoprenylflavanone-7-O-glucoside4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2,3-dihydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (2R-trans)-52589-11-452589-20-58-Prenyldihydrokaempferol 7-glucosideAC1OG930ACon1_000824AKOS040762107C09808CHEBI:8048CS-0148976DA-56106DTXSID00200563FELLAVINFLACOSIDEHY-N8726MEGxp0_002039STOCK1N-50527UXB86HY2NKZINC04098359ZINC4273378dihydro avonol glucoside phellamurin_qt

Cross References

Trusted external identifiers retained for this final record.

Cas

52589-11-4

Herb

HBIN026420HBIN036714HBIN039423HBIN039424

Npass

NPC259834NPC262038NPC75085

Tcmid

1543917039

Tcmsp

MOL001130MOL001131

Sym Map

SMIT03599SMIT03600SMIT17157

Tcm Id

182823528

Pub Chem

101643010193876

Tcmbank

TCMBANKIN023122TCMBANKIN047986TCMBANKIN050991TCMBANKIN058775

Etcm Ingredient

NeophellamuretinPhellamurin

Itcmdb Generated

ITX-INGREDIENT-5D6F70E1BB9BITX-INGREDIENT-6B3E0D8F5A64ITX-INGREDIENT-E5EB19A7953EITX-INGREDIENT-EADCA93E3F1E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1

Mol Wt

356.3740000000001518.5150000000002

Cas Id

52589-11-4

Smiles

CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)CCC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)Cc1([H])c(O[H])c(C(=O)[C@]([H])(O[H])[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c1O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H]) [C@@]([H])(C([H])([H])O[H])O4

Mol Log P

0.46249999999999912.989400000000003

Version

v1,v2

In Ch Ikey

GRDZTDZJQRPNCN-YIANMRPHSA-NIPWPEUJWMOPJDG-RBUKOAKNSA-N

Ob Score

3.5806183.5806180783.58156.59655556.5965554356.597

Suppress

Tcm Name

黄柏(黄檗);日本黄柏;台湾黄檗

Tcm Name2

HUANG BAI;RI BEN HUANG BAI;TAI WAN HUANG BO

Mol2 Path

/TCM_database/2003_3d_all/6759.mol2/TCM_database/2007_3d_all/15448.mol2

Reference

47225, 4502,4722

Num Hdonors

Tcm Name En

Amur Corktree;Japan Corktree*;Taiwan Corktree*

Drug Likeness

0.2630.63

Num Hacceptors

116

Isomeric Smiles

CC(=CCC1=C(C=C(C2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CCC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C

Molecule Weight

356.4518.56

Canonical Smiles

CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)CCC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)C

Herb Alias Names

Phellamurin52589-11-48-Prenyldihydrokaempferol 7-glucosideCHEBI:8048UXB86HY2NKFELLAVINFLACOSIDE(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneDTXSID00200563

Molecular Weight

356.130518.180

Molecular Weight

356.4 g/mol518.5 g/mol518.51

Molecular Formula

C20H20O6C26H30O11

Molecular Formula

C20H20O6C26H30O11

Molecular Formula

C20H20O6C26H30O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0730.693

Quantitative Estimate Of Drug Likeness（Qed）

0.2640.630