ITCMDBv1
IngredientID 13577

Canavalia gibberellin i

C19H22O7

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13577
Core Entity Id
18262
Source Entity Count
1
Preferred Name
Canavalia gibberellin i
Name En
Pubchem Id
101603106
Smiles Canonical
C=C1CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C(=O)O)O
Molecular Formula
C19H22O7
Molecular Weight
362.3780
Inchikey
HILUWRPVFKJTAD-ZGHMGGRHSA-N
Inchi
InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23)/t10-,11-,12-,16+,17+,18-,19-/m1/s1
Isomeric Smiles
C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CCC[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O
Cas Id
Ob Score
Mol Logp
1.3450
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.3850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Canavalia Gibberellin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Canavalia gibberellin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canavalia gibberellin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Canavalia gibberellin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
canavalia gibberellin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9,11-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9,11-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
18450-93-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18450-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4A.ALPHA.,4B.BETA.-GIBBANE-1,1,10.BETA.-TRICARBOXYLIC ACID, 4A,7-DIHYDROXY-8-METHYLENE-, 1.ALPHA.,4A-LACTONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4A.ALPHA.,4B.BETA.-GIBBANE-1,1,10.BETA.-TRICARBOXYLIC ACID, 4A,7-DIHYDROXY-8-METHYLENE-, 1.ALPHA.,4A-LACTONE
Role
alias
Source
HERB_v2
Preferred
No
Name
5MC2KA82NW
Role
alias
Source
itcmdb_public
Preferred
No
Name
5MC2KA82NW
Role
alias
Source
HERB_v2
Preferred
No
Name
GA21
Role
alias
Source
itcmdb_public
Preferred
No
Name
GA21
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibbane-1,1,10-tricarboxylic acid, 4a,7-dihydroxy-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gibbane-1,1,10-tricarboxylic acid, 4a,7-dihydroxy-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin A21
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin A21
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5MC2KA82NW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5MC2KA82NW
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9,11-dicarboxylic acid18450-93-64A.ALPHA.,4B.BETA.-GIBBANE-1,1,10.BETA.-TRICARBOXYLIC ACID, 4A,7-DIHYDROXY-8-METHYLENE-, 1.ALPHA.,4A-LACTONE5MC2KA82NWGA21Gibbane-1,1,10-tricarboxylic acid, 4a,7-dihydroxy-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-Gibberellin A21UNII-5MC2KA82NW

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019530
Tcmid
3061
Sym Map
SMIT14561
Pub Chem
10160310614833699
Tcmbank
TCMBANKIN019824
Etcm Ingredient
Canavalia gibberellin I
Itcmdb Generated
ITX-INGREDIENT-44DC72A0724A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23)/t10-,11-,12-,16+,17+,18-,19-/m1/s1
Mol Wt
362.378
Smiles
C=C1CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C(=O)O)O
Mol Log P
1.345
Version
v1,v2
In Ch Ikey
HILUWRPVFKJTAD-ZGHMGGRHSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.385
Num Hacceptors
5
Isomeric Smiles
C=C1C[C@]23C[C@]1(CC[C@H]2[C@]45CCC[C@]([C@H]4[C@@H]3C(=O)O)(C(=O)O5)C(=O)O)O
Canonical Smiles
C=C1CC23CC1(CCC2C45CCCC(C4C3C(=O)O)(C(=O)O5)C(=O)O)O
Herb Alias Names
Gibberellin A215MC2KA82NW18450-93-6GA21GIBBERELLIN-A21UNII-5MC2KA82NWGibbane-1,1,10-tricarboxylic acid, 4a,7-dihydroxy-8-methylene-, 1,4a-lactone, (1alpha,4aalpha,4bbeta,10beta)-(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9,11-dicarboxylic acid4A.ALPHA.,4B.BETA.-GIBBANE-1,1,10.BETA.-TRICARBOXYLIC ACID, 4A,7-DIHYDROXY-8-METHYLENE-, 1.ALPHA.,4A-LACTONE
Molecular Weight
362.140
Molecular Weight
362.4 g/mol
Molecule Formula
C19H22O7
Molecular Formula
C19H22O7
Molecular Formula
C19H22O7
Molecular Formula
C19H22O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.548
Quantitative Estimate Of Drug Likeness（Qed）
0.385