(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

Details

• Internal ID: af3cc5c9-76c3-4145-b7e4-12b856904dda
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C=O
• 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=O
• InChI: InChI=1S/C30H48O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h18,20-25,31,33H,1,7-17H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
• InChI Key: QKLZFJVVMKFYSN-MZFJGDBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.50

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
CHEMBL233	P35372	Mu opioid receptor	95.91%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.51%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.68%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.20%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.58%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.55%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.62%	95.50%
CHEMBL2916	O14746	Telomerase reverse transcriptase	84.49%	90.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.70%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.58%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.06%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.04%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.00%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.75%	89.34%
CHEMBL3524	P56524	Histone deacetylase 4	82.41%	92.97%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.40%	86.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.39%	96.95%
CHEMBL2581	P07339	Cathepsin D	82.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.80%	87.16%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%

Plants that contains it

• Bersama swinnyi

Cross-Links

• PubChem: 59361363
• LOTUS: LTS0080091
• wikiData: Q105223197