IngredientID 20123

Gibberellin a8

C19H24O7

Relationship Network

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20123
Core Entity Id: 25546
Source Entity Count: 1
Preferred Name: Gibberellin a8
Name En
Pubchem Id: 5280607
Smiles Canonical: CC12C3C(C45CC(=C)C(C4)(CCC5C3(CC(C1O)O)OC2=O)O)C(=O)[O-]
Molecular Formula: C19H24O7
Molecular Weight: 364.3940
Inchikey: WZRRJZYYGOOHRC-UQJCXHNCSA-N
Inchi: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1
Isomeric Smiles: C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O
Cas Id: 7044-72-6
Ob Score: 15.3460
Mol Logp: 0.2219
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.3880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gibberellin A8

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gibberellin A8

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gibberellin A8

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gibberellin a8

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gibberellin a8

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

2beta-Hydroxygibberellin 1

Role

alias

Source

HERB_v2

Preferred

Name

2beta-Hydroxygibberellin 1

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-hydroxygibberellin A1

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-hydroxygibberellin A1

Role

alias

Source

HERB_v2

Preferred

Name

7044-72-6

Role

alias

Source

itcmdb_public

Preferred

Name

7044-72-6

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28861

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28861

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:58594

Role

alias

Source

TCMBank

Preferred

Name

Gibberellin A8

Role

alias

Source

itcmdb_public

Preferred

Name

Gibberellin A8

Role

alias

Source

HERB_v2

Preferred

Name

gibberellin 8

Role

alias

Source

HERB_v2

Preferred

Name

gibberellin 8

Role

alias

Source

itcmdb_public

Preferred

Name

gibberellin A8(1-)

Role

alias

Source

TCMBank

Preferred

Name

gibberellin a8

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid2beta-Hydroxygibberellin 13beta-hydroxygibberellin A17044-72-6CHEBI:28861CHEBI:58594gibberellin 8gibberellin A8(1-)

Cross References

Trusted external identifiers retained for this final record.

Cas

7044-72-6

Herb

HBIN027639

Npass

NPC293399

Tcmid

8373

Tcmsp

MOL005238

Sym Map

SMIT07023SMIT15537

Pub Chem

528060752921567

Tcmbank

TCMBANKIN031597

Etcm Ingredient

Gibberellin A8

Itcmdb Generated

ITX-INGREDIENT-96A4B24DE82C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1

Mol Wt

364.3940000000001

Cas Id

7044-72-6

Smiles

CC12C3C(C45CC(=C)C(C4)(CCC5C3(CC(C1O)O)OC2=O)O)C(=O)[O-]

Mol Log P

0.2218999999999999

Version

v1,v2

In Ch Ikey

WZRRJZYYGOOHRC-UQJCXHNCSA-N

Ob Score

15.34615.3461698315.34617

Suppress

Num Hdonors

Drug Likeness

0.388

Num Hacceptors

Isomeric Smiles

C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O

Molecule Weight

364.43

Canonical Smiles

CC12C3C(C45CC(=C)C(C4)(CCC5C3(CC(C1O)O)OC2=O)O)C(=O)O

Herb Alias Names

7044-72-63beta-hydroxygibberellin A1CHEBI:288612beta-Hydroxygibberellin 1(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acidGibberellin A8(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acidgibberellin 8

Molecular Weight

364.150

Molecular Weight

364.39

Molecule Formula

C19H24O7

Molecular Formula

C19H24O7

Molecular Formula

C19H24O7

Molecular Formula

C19H24O7

Num Rotatable Bonds

Link Ingredient Id

7023.0

Fda Maximum Daily Dose (Fdamdd)

0.789

Quantitative Estimate Of Drug Likeness（Qed）

0.388