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

Details

• Internal ID: fd355eb5-d82c-49bc-9314-a31b30eebd5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC(CO)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
• SMILES (Isomeric): C[C@H](CO)[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)C)O)C)C
• InChI: InChI=1S/C30H52O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h19-25,31-32H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
• InChI Key: JUBUMMPZVPLSDN-ULVCUVGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.02%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.14%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.10%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.52%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.33%	96.61%
CHEMBL204	P00734	Thrombin	89.91%	96.01%
CHEMBL237	P41145	Kappa opioid receptor	89.50%	98.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.99%	82.69%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.22%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.05%	95.89%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	87.56%	95.42%
CHEMBL2996	Q05655	Protein kinase C delta	87.21%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.89%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.70%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.58%	96.38%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.05%	99.17%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.15%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	81.96%	95.93%
CHEMBL4302	P08183	P-glycoprotein 1	81.90%	92.98%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.71%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.30%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.47%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.46%	97.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.35%	89.05%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.24%	88.81%

Plants that contains it

• Gymnosporia wallichiana

Cross-Links

• PubChem: 101967053
• LOTUS: LTS0073082
• wikiData: Q105135135