ent-3beta-Hydroxykaur-16-en-19-oic acid

Details

• Internal ID: 1773b395-e448-45b8-97d0-384ad35ced1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC12CCC(C(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O)O
• SMILES (Isomeric): C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O)O
• InChI: InChI=1S/C20H30O3/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16-,18-,19+,20-/m1/s1
• InChI Key: KCJVDDSMQGJVAF-AZFOIECZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.60

Synonyms

• 66556-91-0
• (1S,4S,5S,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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
CHEMBL221	P23219	Cyclooxygenase-1	94.27%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.02%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.37%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	85.15%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.34%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.69%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.44%	95.56%

Plants that contains it

• Stachys byzantina

Cross-Links

• PubChem: 124605001
• LOTUS: LTS0075792
• wikiData: Q105138790