(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-7-(hydroxymethyl)-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

Details

• Internal ID: 08067e05-69d2-45c5-acbc-c412be7d003e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-7-(hydroxymethyl)-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)O)C)C)O)C(CC=C(C)C)O
• SMILES (Isomeric): C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C)O)[C@H](CC=C(C)C)O
• InChI: InChI=1S/C30H50O4/c1-18(2)7-8-20(32)19(3)25-21(33)15-28(6)23-10-9-22-26(4,17-31)24(34)11-12-29(22)16-30(23,29)14-13-27(25,28)5/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
• InChI Key: SBMFUYVWTXYRCJ-WQANCUIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 80.90 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.96%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.59%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.08%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.69%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.94%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.90%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.52%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.39%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.21%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.95%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.11%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.60%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.22%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.90%	98.75%
CHEMBL3837	P07711	Cathepsin L	84.84%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.18%	95.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.12%	85.30%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.06%	83.10%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.70%	91.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.61%	90.24%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.43%	95.69%
CHEMBL206	P03372	Estrogen receptor alpha	82.33%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	82.10%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	82.03%	98.10%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.78%	99.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.76%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.65%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.34%	97.29%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.09%	92.88%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.64%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.32%	91.24%

Plants that contains it

• Thalictrum minus

Cross-Links

• PubChem: 21607606
• LOTUS: LTS0243386
• wikiData: Q105249547