2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-9-hydroxy-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-1-yl]prop-2-enal

Details

• Internal ID: 9d9b65e8-3475-4640-aa34-dbf9e816c988
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-9-hydroxy-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-1-yl]prop-2-enal
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@H]([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(=C)C=O
• InChI: InChI=1S/C30H48O2/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/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23-,24-,25-,27+,28-,29+,30+/m0/s1
• InChI Key: RYHMCEZDZZBPAQ-QRERMNRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.62%	94.45%
CHEMBL204	P00734	Thrombin	92.57%	96.01%
CHEMBL233	P35372	Mu opioid receptor	91.37%	97.93%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.15%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.44%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	85.37%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.51%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.43%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.35%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.94%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.61%	91.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.28%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.60%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.94%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.81%	98.95%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.81%	98.99%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%
CHEMBL3524	P56524	Histone deacetylase 4	80.36%	92.97%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.13%	91.24%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.05%	99.18%
CHEMBL4302	P08183	P-glycoprotein 1	80.00%	92.98%

Plants that contains it

• Gymnosporia wallichiana

Cross-Links

• PubChem: 162989339
• LOTUS: LTS0102812
• wikiData: Q105247590