Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35394
- Core Entity Id
- 42529
- Source Entity Count
- 1
- Preferred Name
- Torvanol a
- Name En
- Pubchem Id
- 5321987
- Smiles Canonical
- COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)C=CC(=O)O)OC)O.[K+]
- Molecular Formula
- C20H20O10S
- Molecular Weight
- 452.4370
- Inchikey
- XKGLTSPFQHSIDD-ZZXKWVIFSA-N
- Inchi
- InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+
- Isomeric Smiles
- COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5439
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Torvanol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Torvanol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Torvanol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
torvanol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)phenyl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)phenyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Sulfate-2'-hydroxy-6,3'-dimethoxy-5'-(2-propenoic acid)isoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Sulfate-2'-hydroxy-6,3'-dimethoxy-5'-(2-propenoic acid)isoflavone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid(E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)phenyl]prop-2-enoic acid4-Sulfate-2'-hydroxy-6,3'-dimethoxy-5'-(2-propenoic acid)isoflavone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046585
Npass
NPC317238
Tcmid
21452
Pub Chem
532198770697823
Tcmbank
TCMBANKIN041752
Etcm Ingredient
Torvanol A
Itcmdb Generated
ITX-INGREDIENT-B033C527B543
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+
Mol Wt
452.4370000000002
Smiles
COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)C=CC(=O)O)OC)O.[K+]
Mol Log P
2.5439
In Ch Ikey
XKGLTSPFQHSIDD-ZZXKWVIFSA-N
Mol2 Path
/TCM_database/2007_3d_all/21468.mol2
Reference
1999
Num Hdonors
3
Drug Likeness
0.422
Num Hacceptors
8
Isomeric Smiles
COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O
Canonical Smiles
COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)O)C3=C(C(=CC(=C3)C=CC(=O)O)OC)O
Herb Alias Names
(E)-3-[4-hydroxy-3-methoxy-5-(6-methoxy-4-sulfooxy-3,4-dihydro-2H-chromen-3-yl)phenyl]prop-2-enoic acid4-Sulfate-2'-hydroxy-6,3'-dimethoxy-5'-(2-propenoic acid)isoflavone(2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid
Molecular Weight
490.030
Molecular Weight
490.5 g/mol
Molecular Formula
C20H19KO10S
Molecular Formula
C20H19KO10S
Molecular Formula
C20H20O10S
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.364