7-(2-Methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Details

• Internal ID: 906ee83f-f70a-4e94-b4bb-67970f9d5d39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
• InChI: InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)
• InChI Key: QBAITYMIZWFOLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.70

Synonyms

• 1159913-80-0

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.83%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.81%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.58%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%

Plants that contains it

• Pinus yunnanensis

Cross-Links

• PubChem: 75179805
• LOTUS: LTS0084166
• wikiData: Q105217706