Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10495
- Core Entity Id
- 14826
- Source Entity Count
- 1
- Preferred Name
- Alphaviniferin
- Name En
- Pubchem Id
- 138113868
- Smiles Canonical
- C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
- Molecular Formula
- C42H30O9
- Molecular Weight
- 678.6930
- Inchikey
- KUTVNHOAKHJJFL-FXLDOPCMSA-N
- Inchi
- InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40?,41?,42?/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2[C@@H]3C4=C5[C@@H](C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@@H](C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0304
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alphaviniferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alphaviniferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha viniferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Viniferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-viniferin
Role
alias
Source
TCMBank
Preferred
No
Name
α-viniferin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
alpha viniferinalpha-Viniferinα-viniferin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015744
Tcmid
2248823235
Tcm Id
6982
Pub Chem
138113868
Tcmbank
TCMBANKIN001696
Etcm Ingredient
alpha-Viniferin
Itcmdb Generated
ITX-INGREDIENT-A060D2A66F1B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40?,41?,42?/m0/s1
Mol Wt
678.6930000000003
Smiles
C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
Mol Log P
8.030400000000002
In Ch Ikey
KUTVNHOAKHJJFL-FXLDOPCMSA-N
Num Hdonors
6
Drug Likeness
0.109
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1C2[C@@H]3C4=C5[C@@H](C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@@H](C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
Canonical Smiles
C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
Molecular Weight
678.190
Molecular Weight
678.7 g/mol
Molecular Formula
C42H30O9
Molecular Formula
C42H30O9
Molecular Formula
C42H30O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.109