(Z,5S,6S)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-ene-1,5-diol

Details

• Internal ID: d962d47c-65a9-4343-96fe-585cfa5ffdd8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (Z,5S,6S)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-ene-1,5-diol
• SMILES (Canonical): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C(CC=C(C)CO)O
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)[C@H](C/C=C(/C)\CO)O
• InChI: InChI=1S/C30H50O3/c1-19(17-31)7-8-22(32)20(2)21-11-13-28(6)24-10-9-23-26(3,4)25(33)12-14-29(23)18-30(24,29)16-15-27(21,28)5/h7,20-25,31-33H,8-18H2,1-6H3/b19-7-/t20-,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1
• InChI Key: IRZGNRSHJHHKAG-QHXXCARSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 7.40

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	97.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.53%	98.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.48%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.08%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.11%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.56%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.48%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.77%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.62%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.18%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.00%	89.05%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.95%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.66%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.35%	93.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.88%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.32%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.22%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	80.56%	97.64%
CHEMBL237	P41145	Kappa opioid receptor	80.08%	98.10%

Plants that contains it

• Thalictrum fortunei

Cross-Links

• PubChem: 15935987
• LOTUS: LTS0226978
• wikiData: Q105119314