(3R,5S,8R,9R,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8,10,14-trimethyl-4-methylidene-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

Details

• Internal ID: 3040f844-e1b3-4f55-9618-033be801129b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
• IUPAC Name: (3R,5S,8R,9R,10S,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8,10,14-trimethyl-4-methylidene-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
• SMILES (Canonical): CC12CCC(C1CCC3C2(CCC4C3(CCC(C4=C)C(=O)O)C)C)C5(CCC(O5)C(C)(C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4=C)C(=O)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
• InChI: InChI=1S/C30H48O4/c1-18-19(25(31)32)10-14-27(4)20(18)11-16-29(6)23(27)9-8-21-22(12-15-28(21,29)5)30(7)17-13-24(34-30)26(2,3)33/h19-24,33H,1,8-17H2,2-7H3,(H,31,32)/t19-,20+,21-,22+,23-,24+,27+,28-,29-,30+/m1/s1
• InChI Key: CGWUACFNBONANS-RCFNASHMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.60

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.93%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.03%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.13%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.23%	95.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.90%	92.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.66%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.20%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.95%	90.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.94%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.45%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.29%	96.77%
CHEMBL5028	O14672	ADAM10	80.27%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	80.07%	98.95%

Plants that contains it

• Dysoxylum malabaricum

Cross-Links

• PubChem: 163060814
• LOTUS: LTS0137845
• wikiData: Q104667893