[(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-5,6-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: b4187257-f44b-403e-aca8-19b63cfdb0d2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-5,6-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(C(C(C5(C)C)O)O)OC(=O)C)C)C
• SMILES (Isomeric): C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H]([C@H]([C@@H](C5(C)C)O)O)OC(=O)C)C)C
• InChI: InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)26(35)25(34)27(36-21(4)33)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,29-,30+,31+,32-/m1/s1
• InChI Key: SCANIPNDFBXCDO-VBCRDMQMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₄
• Molecular Weight: 500.80 g/mol
• Exact Mass: 500.38656014 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 8.20

Synonyms

• 1alpha-Acetoxycycloartane-24-ene-2alpha,3beta-diol

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	97.44%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.61%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.87%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.60%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.05%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.91%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.78%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.63%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.36%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.28%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.99%	98.75%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.89%	82.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.23%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.02%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.88%	89.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.09%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.22%	94.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.67%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.53%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.49%	95.56%

Plants that contains it

• Angelica genuflexa

Cross-Links

• PubChem: 24770661
• NPASS: NPC102426
• ChEMBL: CHEMBL401904