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
- 14752
- Core Entity Id
- 19561
- Source Entity Count
- 1
- Preferred Name
- (+)-cis-vitisin a
- Name En
- Pubchem Id
- 102120913
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(C(OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
- Molecular Formula
- C56H42O12
- Molecular Weight
- 906.9400
- Inchikey
- XAXVWWYPKOGXSY-DMIXDNEMSA-N
- Inchi
- InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1-/t49-,50+,51+,54+,55-,56-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)/C=C\C8=C9[C@@H]([C@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.7216
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-cis-Vitisin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-cis-Vitisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-cis-vitisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-cis-vitisin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN PU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Grape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山葡萄SHAN PU TAOAmur Grape
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020964
Npass
NPC56340
Tcmid
22569
Pub Chem
102120913
Tcmbank
TCMBANKIN044635
Etcm Ingredient
(+)-cis-Vitisin A
Itcmdb Generated
ITX-INGREDIENT-3404201FAF62
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1-/t49-,50+,51+,54+,55-,56-/m1/s1
Mol Wt
906.9400000000004
Mol Log P
10.72159999999997
In Ch Ikey
XAXVWWYPKOGXSY-DMIXDNEMSA-N
Tcm Name
山葡萄
Tcm Name2
SHAN PU TAO
Mol2 Path
/TCM_database/2007_3d_all/22585.mol2
Reference
2233, 2234
Num Hdonors
10
Tcm Name En
Amur Grape
Drug Likeness
0.068
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)/C=C\C8=C9[C@@H]([C@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(C(OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
Molecular Weight
906.270
Molecular Weight
906.9 g/mol
Molecular Formula
C56H42O12
Molecular Formula
C56H42O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.068