12,13-Dihydroxy-11-methyl-6-methylidene-4,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Details

• Internal ID: fed9cfcb-7e4c-4cdf-94d3-89261ee91aad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids
• IUPAC Name: 12,13-dihydroxy-11-methyl-6-methylidene-4,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
• SMILES (Canonical): CC12C3C(C45CC(C(=C)C4)C(=O)CC5C3(CC(C1O)O)OC2=O)C(=O)O
• SMILES (Isomeric): CC12C3C(C45CC(C(=C)C4)C(=O)CC5C3(CC(C1O)O)OC2=O)C(=O)O
• InChI: InChI=1S/C19H22O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8,10-14,21-22H,1,3-6H2,2H3,(H,23,24)
• InChI Key: MVHJDZCNXNYBEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -0.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.38%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.66%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.00%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.60%	98.95%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 14833703
• LOTUS: LTS0171551
• wikiData: Q105173019