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
- 36318
- Core Entity Id
- 43561
- Source Entity Count
- 1
- Preferred Name
- Vaticanol b
- Name En
- Pubchem Id
- 10010985
- Smiles Canonical
- C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
- Molecular Formula
- C56H42O12
- Molecular Weight
- 906.9400
- Inchikey
- VOANMQWFRWOKSM-ATGKYDEGSA-N
- Inchi
- InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46-,49-,50-,53+,55+,56+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C([C@@H]2C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.4322
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vaticanol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vaticanol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vaticanol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
287101-83-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
287101-83-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2368899
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2368899
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol287101-83-1CHEMBL2368899
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047769
Npass
NPC224528
Tcmid
22339
Pub Chem
10010985
Tcmbank
TCMBANKIN044758
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46-,49-,50-,53+,55+,56+/m1/s1
Mol Wt
906.9400000000006
Smiles
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
Mol Log P
10.43219999999998
In Ch Ikey
VOANMQWFRWOKSM-ATGKYDEGSA-N
Mol2 Path
/TCM_database/2007_3d_all/22355.mol2
Reference
3950
Num Hdonors
10
Drug Likeness
0.075
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C([C@@H]2C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
Canonical Smiles
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
Herb Alias Names
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol(1R,2S,3S,9R,10R,17R)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo(8.7.2.04,18.07,19.011,16)nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol287101-83-1CHEMBL2368899
Molecular Weight
906.9 g/mol
Molecular Formula
C56H42O12
Molecular Formula
C56H42O12
Num Rotatable Bonds
6