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

Details

• Internal ID: 8272e98e-8652-4b6b-9ec5-e25a713fc1f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aS,13bR)-5a-(hydroxymethyl)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)CO)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]5CC[C@]4([C@@]3(CC2)CO)C)(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25+,27+,28-,29+,30-/m0/s1
• InChI Key: XHOGEOQSRLNKKB-MUDSBDPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.50

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	96.94%	96.61%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	95.63%	95.42%
CHEMBL221	P23219	Cyclooxygenase-1	94.26%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.99%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	92.07%	97.79%
CHEMBL233	P35372	Mu opioid receptor	92.00%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.30%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.26%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.65%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.63%	96.95%
CHEMBL237	P41145	Kappa opioid receptor	87.40%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.87%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	84.64%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.39%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.10%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.77%	95.50%
CHEMBL204	P00734	Thrombin	82.29%	96.01%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.15%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.82%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.79%	100.00%

Plants that contains it

• Diospyros malabarica

Cross-Links

• PubChem: 11744095
• LOTUS: LTS0157518
• wikiData: Q105328227