(1S,2S,4R,5S,10R,11S,14R,15R,18S)-5,10,14-trimethyl-15-[(1S)-1-[(2R,4R,5R,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Details

• Internal ID: 6542faf1-b9c4-4a97-bc16-f0c5672b813c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids
• IUPAC Name: (1S,2S,4R,5S,10R,11S,14R,15R,18S)-5,10,14-trimethyl-15-[(1S)-1-[(2R,4R,5R,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)C)C)C6CC(C(C(O6)O)(C)O)(C)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)C)C)[C@H]6C[C@@]([C@@]([C@H](O6)O)(C)O)(C)O
• InChI: InChI=1S/C29H44O6/c1-15(19-14-27(4,32)29(6,33)24(31)34-19)16-9-10-17-21-18(11-13-25(16,17)2)28(5)20(30)8-7-12-26(28,3)23-22(21)35-23/h7-8,15-19,21-24,31-33H,9-14H2,1-6H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,25+,26+,27+,28-,29-/m0/s1
• InChI Key: KPBVVXMQPMNEMP-HHWFDCDPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₆
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.31378912 g/mol
• Topological Polar Surface Area (TPSA): 99.50 Ų
• XlogP: 4.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.75%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.04%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.46%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.02%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.89%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.63%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	90.48%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.40%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.48%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.94%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.37%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.11%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.59%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.12%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.01%	80.96%
CHEMBL1871	P10275	Androgen Receptor	83.90%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.70%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.02%	85.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.86%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.83%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.44%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.57%	95.93%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.41%	100.00%

Plants that contains it

• Mandragora officinarum

Cross-Links

• PubChem: 163193153
• LOTUS: LTS0151183
• wikiData: Q105144101