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

Details

• Internal ID: a4aef0d0-f25c-4835-adc0-0fe774fb77c6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,8R,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC12CCC3(C(CCC3(C1CCC4C2CCC(C4(C)C)O)C)C(C)CCCC(C)C)C
• SMILES (Isomeric): CC[C@@]12CC[C@@]3(C(CCC3([C@@H]1CCC4C2CC[C@@H](C4(C)C)O)C)C(C)CCCC(C)C)C
• InChI: InChI=1S/C31H56O/c1-9-31-20-19-29(7)23(22(4)12-10-11-21(2)3)17-18-30(29,8)26(31)15-13-24-25(31)14-16-27(32)28(24,5)6/h21-27,32H,9-20H2,1-8H3/t22?,23?,24?,25?,26-,27-,29+,30?,31-/m0/s1
• InChI Key: RRTBTJPVUGMUNR-FDBZVDBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₆O
• Molecular Weight: 444.80 g/mol
• Exact Mass: 444.433116406 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 11.10

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	96.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.26%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.92%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.40%	82.69%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.95%	96.38%
CHEMBL3837	P07711	Cathepsin L	91.89%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.10%	100.00%
CHEMBL236	P41143	Delta opioid receptor	91.08%	99.35%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.66%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.44%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	88.34%	92.98%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.08%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.03%	97.29%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.89%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	87.82%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.77%	96.47%
CHEMBL1907	P15144	Aminopeptidase N	87.32%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.57%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.50%	97.79%
CHEMBL233	P35372	Mu opioid receptor	85.31%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.53%	95.89%
CHEMBL5646	Q6L5J4	FML2_HUMAN	84.31%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.24%	85.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.70%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.48%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.25%	100.00%
CHEMBL268	P43235	Cathepsin K	83.14%	96.85%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.12%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.45%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.34%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.14%	94.75%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.78%	97.86%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.70%	95.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.44%	91.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.28%	90.08%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.12%	96.09%

Plants that contains it

• Capsicum annuum
• Costus tonkinensis
• Dracaena cinnabari
• Ephedra equisetina
• Euphorbia clarkeana
• Glycine max
• Sapium haematospermum
• Solanum melongena
• Solanum virginianum
• Tillandsia recurvata
• Tillandsia usneoides

Cross-Links

• PubChem: 5316233
• LOTUS: LTS0199504
• wikiData: Q105244336