(1R,3aR,5aR,5bR,7aS,9S,11aS,11bS,13aR,13bR)-3a,5a,5b,7,7,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

Details

• Internal ID: ddf8b6cb-2142-4328-86d4-b43515e919ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (1R,3aR,5aR,5bR,7aS,9S,11aS,11bS,13aR,13bR)-3a,5a,5b,7,7,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(CC5C(CC4(C3(CC2)C)C)(C)C)O)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]5(CC[C@@H](C[C@H]5C(C[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
• InChI: InChI=1S/C30H50O/c1-19(2)21-12-13-27(5)15-16-29(7)22(25(21)27)9-10-23-28(6)14-11-20(31)17-24(28)26(3,4)18-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
• InChI Key: HPQUJGFPCYTEFO-FZGJRZRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.70

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
CHEMBL241	Q14432	Phosphodiesterase 3A	94.56%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.29%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.19%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.12%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.59%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.35%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.06%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.74%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.31%	82.69%
CHEMBL233	P35372	Mu opioid receptor	86.19%	97.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.54%	96.77%
CHEMBL237	P41145	Kappa opioid receptor	84.25%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	83.73%	95.42%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.20%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.70%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	82.59%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	82.23%	95.38%
CHEMBL2581	P07339	Cathepsin D	82.22%	98.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.38%	98.99%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	81.16%	90.75%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.78%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.73%	91.03%
CHEMBL206	P03372	Estrogen receptor alpha	80.00%	97.64%

Plants that contains it

• Austrobrickellia patens

Cross-Links

• PubChem: 162948830
• LOTUS: LTS0147388
• wikiData: Q105031838