ITCMDBv1
IngredientID 20100

Gibberellin a1

C19H24O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20100
Core Entity Id
25520
Source Entity Count
1
Preferred Name
Gibberellin a1
Name En
Pubchem Id
10958994
Smiles Canonical
CC12C(CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Molecular Formula
C19H24O6
Molecular Weight
348.3950
Inchikey
JLJLRLWOEMWYQK-OBDJNFEBSA-N
Inchi
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Isomeric Smiles
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Cas Id
Ob Score
Mol Logp
1.2511
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.4870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gibberellin A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gibberellin a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gibberellin a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gibberellin a1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.1(5,8).0(1,10).0(2,8))heptadecane-9-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-Dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-Dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27717
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27717
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gibberellin A(1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Gibberellin A(1)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.1(5,8).0(1,10).0(2,8))heptadecane-9-carboxylic acid(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-Dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid545-97-1CHEBI:27717Gibberellin 1Gibberellin A(1)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027615
Tcmid
8370
Pub Chem
109589945280379
Tcmbank
TCMBANKIN035900
Etcm Ingredient
Gibberellin A1
Itcmdb Generated
ITX-INGREDIENT-A1D8E4C8541B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Mol Wt
348.395
Smiles
CC12C(CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Mol Log P
1.2511
In Ch Ikey
JLJLRLWOEMWYQK-OBDJNFEBSA-N
Num Hdonors
3
Drug Likeness
0.487
Num Hacceptors
5
Isomeric Smiles
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Canonical Smiles
CC12C(CCC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Herb Alias Names
545-97-1CHEBI:27717Gibberellin 1Gibberellin A(1)(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-Dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.1(5,8).0(1,10).0(2,8))heptadecane-9-carboxylic acid
Molecular Weight
348.160
Molecular Weight
348.4 g/mol
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.487