(1R,3aR,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-3a,5a,5b,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: 367087de-a138-496f-869c-40b40815b599
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-3a,5a,5b,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)C)C)(C)CO)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)C)C)(C)CO)O)C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29+,30+/m0/s1
• InChI Key: RFCPTXGFYWKJJB-IUCVLLJHSA-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: 9.20

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
CHEMBL233	P35372	Mu opioid receptor	94.25%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.71%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.33%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.33%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.58%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	89.35%	87.16%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	89.17%	95.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.42%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.07%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.49%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	85.82%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.78%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.39%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.81%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.77%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.45%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.90%	92.62%
CHEMBL2581	P07339	Cathepsin D	80.68%	98.95%

Plants that contains it

• Juglans regia

Cross-Links

• PubChem: 21672676
• LOTUS: LTS0182253
• wikiData: Q105235285