2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid

Details

• Internal ID: 522339aa-e9b9-4e1c-a852-5428ea0a3d50
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
• SMILES (Canonical): CC(=O)C12CC(CCC1(CCC2O)C)C(=C)C(=O)O
• SMILES (Isomeric): CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@H]2O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12-,14+,15+/m1/s1
• InChI Key: QHMVDJGMBDTIEY-UXOAXIEHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.22%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.64%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.30%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	84.24%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.18%	96.38%

Plants that contains it

• Dittrichia viscosa

Cross-Links

• PubChem: 162885358
• LOTUS: LTS0196207
• wikiData: Q105221032