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
- 36597
- Core Entity Id
- 43873
- Source Entity Count
- 1
- Preferred Name
- (+)-vitisin d
- Name En
- Pubchem Id
- 102120914
- Smiles Canonical
- C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
- Molecular Formula
- C56H42O12
- Molecular Weight
- 906.9400
- Inchikey
- ZQBVBHZZCBMXJF-ZZDBXXJHSA-N
- Inchi
- InChI=1S/C56H42O12/c57-30-8-1-25(2-9-30)48-50(40-20-36(63)24-46-52(40)54(41-19-35(62)22-44(66)51(41)48)56(68-46)27-5-12-32(59)13-6-27)38-16-28(7-14-42(38)64)37-17-29-15-33(60)23-45-47(29)53(39-18-34(61)21-43(65)49(37)39)55(67-45)26-3-10-31(58)11-4-26/h1-16,18-24,37,48,50,53-66H,17H2/t37-,48+,50-,53-,54-,55+,56+/m0/s1
- Isomeric Smiles
- C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)[C@@H]7[C@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 10.2392
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.0780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Vitisin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-vitisin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-vitisin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-vitisin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048130
Tcmid
22572
Pub Chem
102120914
Tcmbank
TCMBANKIN045537
Etcm Ingredient
(+)-Vitisin D
Itcmdb Generated
ITX-INGREDIENT-50D0C44CB9D8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H42O12/c57-30-8-1-25(2-9-30)48-50(40-20-36(63)24-46-52(40)54(41-19-35(62)22-44(66)51(41)48)56(68-46)27-5-12-32(59)13-6-27)38-16-28(7-14-42(38)64)37-17-29-15-33(60)23-45-47(29)53(39-18-34(61)21-43(65)49(37)39)55(67-45)26-3-10-31(58)11-4-26/h1-16,18-24,37,48,50,53-66H,17H2/t37-,48+,50-,53-,54-,55+,56+/m0/s1
Mol Wt
906.9400000000003
Smiles
C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
Mol Log P
10.23919999999998
In Ch Ikey
ZQBVBHZZCBMXJF-ZZDBXXJHSA-N
Mol2 Path
/TCM_database/2007_3d_all/22588.mol2
Reference
2233, 2234
Num Hdonors
10
Drug Likeness
0.078
Num Hacceptors
12
Isomeric Smiles
C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)[C@@H]7[C@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
Canonical Smiles
C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O
Molecular Weight
906.270
Molecular Weight
906.9 g/mol
Molecular Formula
C56H42O12
Molecular Formula
C56H42O12
Molecular Formula
C56H42O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.997
Quantitative Estimate Of Drug Likeness（Qed）
0.078