(4aS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one

Details

• Internal ID: f3c2f32d-d7ce-46b7-9431-16123d33c9c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
• SMILES (Canonical): CC1(C2CCC3CC(CC=C3C2(CCC1=O)C)(C)C(CO)O)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CC[C@@H]3C2=CC[C@](C3)(C)[C@@H](CO)O)(C)C
• InChI: InChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h7,13,15,17,21,23H,5-6,8-12H2,1-4H3/t13-,15-,17+,19-,20+/m0/s1
• InChI Key: JVWZWSDWGZGHPG-IHGOUVDKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90

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	96.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.99%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.79%	97.25%
CHEMBL240	Q12809	HERG	88.37%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.79%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.70%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	81.82%	95.38%
CHEMBL4040	P28482	MAP kinase ERK2	80.97%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	80.82%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.34%	100.00%

Plants that contains it

• Ambrosia arborescens

Cross-Links

• PubChem: 46223442
• LOTUS: LTS0161999
• wikiData: Q105136003