[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 285d7c30-07c3-4cb5-94bc-afaf67360d43
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5S)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC(=O)C)C)C(C)CCC(C(C)C)C(=C)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CC[C@@H](C(C)C)C(=C)C)C
• InChI: InChI=1S/C34H56O2/c1-21(2)26(22(3)4)11-10-23(5)27-14-16-32(9)30-13-12-28-24(6)29(36-25(7)35)15-17-33(28)20-34(30,33)19-18-31(27,32)8/h22-24,26-30H,1,10-20H2,2-9H3/t23-,24+,26-,27-,28+,29+,30+,31-,32+,33-,34+/m1/s1
• InChI Key: CFCDWJUKFDUOGZ-XVAZYWPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₂
• Molecular Weight: 496.80 g/mol
• Exact Mass: 496.42803102 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL233	P35372	Mu opioid receptor	92.57%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.20%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	88.19%	90.17%
CHEMBL3837	P07711	Cathepsin L	87.75%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.86%	95.58%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.18%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	85.85%	97.79%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.68%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.11%	96.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.44%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.70%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.61%	95.89%
CHEMBL4072	P07858	Cathepsin B	83.18%	93.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.35%	95.71%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.32%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.72%	82.69%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.96%	96.09%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.54%	99.00%

Plants that contains it

• Nervilia plicata

Cross-Links

• PubChem: 23258666
• LOTUS: LTS0094800
• wikiData: Q104956307