(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

Details

• Internal ID: 743ca41a-9688-4ebb-9cf4-7bc0af5d16dc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids
• IUPAC Name: (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)O)OC)C)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@H](CCCC(C)(C)O)OC)C)O)C)(C)C)O
• InChI: InChI=1S/C30H54O4/c1-26(2,33)14-9-10-21(34-8)19-11-16-30(7)25(19)20(31)18-23-28(5)15-13-24(32)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1
• InChI Key: RQLAYFBJTRUEMT-CIUNGYTJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄O₄
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.40221020 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 6.20

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	98.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.60%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.55%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.22%	82.69%
CHEMBL204	P00734	Thrombin	93.51%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.19%	91.11%
CHEMBL3837	P07711	Cathepsin L	91.05%	96.61%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.63%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.31%	95.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.07%	91.03%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.52%	85.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.41%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	88.40%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.18%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.15%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.11%	98.95%
CHEMBL3045	P05771	Protein kinase C beta	87.02%	97.63%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.90%	89.05%
CHEMBL206	P03372	Estrogen receptor alpha	86.90%	97.64%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.47%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.81%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.80%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.70%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.93%	92.88%
CHEMBL226	P30542	Adenosine A1 receptor	83.09%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	82.45%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.49%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.48%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.33%	97.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.25%	95.50%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 53319526
• NPASS: NPC252182
• ChEMBL: CHEMBL1669121
• LOTUS: LTS0146290
• wikiData: Q105243374