(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: 4a95296c-ec6a-45c4-a469-d01898e56b65
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC(CCC(C)(C(=C)C)O)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C
• SMILES (Isomeric): C[C@H](CC[C@@](C)(C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
• InChI: InChI=1S/C31H54O2/c1-20(2)31(9,33)19-12-21(3)22-13-17-30(8)24-10-11-25-27(4,5)26(32)15-16-28(25,6)23(24)14-18-29(22,30)7/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22-,23+,24-,25+,26+,28-,29-,30+,31+/m1/s1
• InChI Key: LWPDCVAXTXVXGM-KRRCNVARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₄O₂
• Molecular Weight: 458.80 g/mol
• Exact Mass: 458.412380961 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL233	P35372	Mu opioid receptor	96.97%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.69%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.58%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	94.25%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.92%	91.11%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	90.87%	95.42%
CHEMBL237	P41145	Kappa opioid receptor	90.33%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL206	P03372	Estrogen receptor alpha	89.00%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.46%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.16%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.00%	100.00%
CHEMBL236	P41143	Delta opioid receptor	85.72%	99.35%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.57%	82.69%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.47%	98.05%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.03%	99.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.58%	91.03%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.19%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.95%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.16%	100.00%
CHEMBL3045	P05771	Protein kinase C beta	83.07%	97.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.84%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.43%	90.08%
CHEMBL1977	P11473	Vitamin D receptor	81.23%	99.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.04%	93.56%
CHEMBL3837	P07711	Cathepsin L	81.00%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.38%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.28%	93.00%

Plants that contains it

• Skimmia laureola

Cross-Links

• PubChem: 163038816
• LOTUS: LTS0225730
• wikiData: Q105158473