ITCMDBv1
IngredientID 36317

Vaticanol a

C42H32O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36317
Core Entity Id
43560
Source Entity Count
1
Preferred Name
Vaticanol a
Name En
Pubchem Id
44566412
Smiles Canonical
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Molecular Formula
C42H32O9
Molecular Weight
680.7090
Inchikey
MBGBQHRAJPLAPN-WTEBWGKASA-N
Inchi
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/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=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Cas Id
Ob Score
Mol Logp
7.7554
Num H Donors
8
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.0930
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Vaticanol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vaticanol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vaticanol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
青梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rassak Vatica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-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
(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-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
287101-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
287101-82-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50362647
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50362647
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508745
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508745
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

青梅QING MEIRassak Vatica*(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-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(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-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-triol287101-82-0BDBM50362647CHEMBL508745

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047768
Npass
NPC148516
Tcmid
22338
Pub Chem
44566412
Tcmbank
TCMBANKIN050009

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1
Mol Wt
680.7090000000004
Mol Log P
7.755400000000007
In Ch Ikey
MBGBQHRAJPLAPN-WTEBWGKASA-N
Tcm Name
青梅
Tcm Name2
QING MEI
Mol2 Path
/TCM_database/2007_3d_all/22354.mol2
Reference
3950
Num Hdonors
8
Tcm Name En
Rassak Vatica*
Drug Likeness
0.093
Num Hacceptors
9
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=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Canonical Smiles
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O
Herb Alias Names
(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-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(1S,2S,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-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-triolCHEMBL508745BDBM50362647287101-82-0
Molecular Weight
680.7 g/mol
Molecular Formula
C42H32O9
Num Rotatable Bonds
4