Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36595
- Core Entity Id
- 43871
- Source Entity Count
- 1
- Preferred Name
- Vitisin b
- Name En
- Pubchem Id
- 16138152
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
- Molecular Formula
- C56H42O12
- Molecular Weight
- 906.9400
- Inchikey
- WZKKRZSJTLGPHH-QGYUWUKLSA-N
- Inchi
- InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 11.0042
- Num H Donors
- 9
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vitisin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vitisin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitisin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
楔葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE PU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coigne Grape*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
142449-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
142449-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2230305
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2230305
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0311690
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0311690
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10142
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10142
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
楔葡萄XIE PU TAOCoigne Grape*142449-90-95-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diolCHEMBL2230305CS-0311690HY-N10142
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048128
Npass
NPC133209
Tcmid
22570
Pub Chem
16138152
Tcmbank
TCMBANKIN036836
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1
Mol Wt
906.9400000000005
Mol Log P
11.00419999999998
In Ch Ikey
WZKKRZSJTLGPHH-QGYUWUKLSA-N
Tcm Name
楔葡萄
Tcm Name2
XIE PU TAO
Mol2 Path
/TCM_database/2007_3d_all/22586.mol2
Reference
2233, 2234
Num Hdonors
9
Tcm Name En
Coigne Grape*
Drug Likeness
0.065
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
Herb Alias Names
142449-90-9CHEMBL2230305HY-N10142CS-03116905-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Molecular Formula
C56H42O12
Num Rotatable Bonds
8