ITCMDBv1
IngredientID 36594

(+)-vitisin a

C56H42O12

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36594
Core Entity Id
43870
Source Entity Count
1
Preferred Name
(+)-vitisin a
Name En
Pubchem Id
16131430
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-DBHYGPPCSA-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
(+)-Vitisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-vitisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-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
Name
(1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
142449-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
142449-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
832N5294M6
Role
alias
Source
itcmdb_public
Preferred
No
Name
832N5294M6
Role
alias
Source
HERB_v2
Preferred
No
Name
9-[5-[(E)-2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[5-[(E)-2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL507409
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL507409
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13241392
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13241392
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitisin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitisin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitisin A (stilbenoid)
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitisin A (stilbenoid)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

山葡萄SHAN PU TAOAmur Grape(1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol142449-89-6832N5294M69-[5-[(E)-2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triolCHEMBL507409SCHEMBL13241392Vitisin AVitisin A (stilbenoid)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048127
Npass
NPC111134
Tcmid
22568
Pub Chem
16131430
Tcmbank
TCMBANKIN045593

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-DBHYGPPCSA-N
Tcm Name
山葡萄
Tcm Name2
SHAN PU TAO
Mol2 Path
/TCM_database/2007_3d_all/22584.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
Herb Alias Names
Vitisin A142449-89-6(1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol832N5294M69-[5-[(E)-2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol(1S,8S,9R,16S)-9-(5-((E)-2-((2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)ethenyl)-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo(8.6.1.02,7.014,17)heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triolVitisin A (stilbenoid)CHEMBL507409SCHEMBL13241392
Molecular Weight
906.9 g/mol
Molecular Formula
C56H42O12
Num Rotatable Bonds
7