Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21306
- Core Entity Id
- 26869
- Source Entity Count
- 1
- Preferred Name
- Herbacin
- Name En
- Pubchem Id
- 5748571
- Smiles Canonical
- C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O12
- Molecular Weight
- 464.3790
- Inchikey
- WWEKCPWUOZWBRI-USXYKIIOSA-N
- Inchi
- InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5389
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Herbacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Herbacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Herbacin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Herbacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
herbacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo(g)(1)benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
(5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo[g][1]benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
11021-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
11021-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
11021-22-0
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NX8U5
Role
alias
Source
TCMBank
Preferred
No
Name
Herbacetin 8-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Herbacetin 8-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Herbacetin 8-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Herbacetin-8-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Herbacetin-8-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Herbacin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo(g)(1)benzofuran(5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo[g][1]benzofuran11021-22-03,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneAC1NX8U5Herbacetin 8-O-glucosideHerbacetin-8-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029148
Npass
NPC68286
Tcmid
9423
Sym Map
SMIT15733
Pub Chem
5748571
Tcmbank
TCMBANKIN013070
Etcm Ingredient
Herbacin
Itcmdb Generated
ITX-INGREDIENT-4F26119A0B8C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m0/s1
Mol Wt
464.3790000000001
Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-0.5388999999999997
Version
v1,v2
In Ch Ikey
WWEKCPWUOZWBRI-USXYKIIOSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.245
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
11021-22-0Herbacetin 8-O-glucosideHerbacetin-8-glucoside3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(beta-D-glucopyranosyloxy)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one(5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo(g)(1)benzofuran(5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo[g][1]benzofuran3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
Molecular Weight
464.100
Molecular Weight
464.4 g/mol
Molecule Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.245