(1R,3aS,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-3a-(hydroxymethyl)-5a,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: d67efa2f-b3fe-4277-8d64-d67eaac4b52a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bS)-3a-(hydroxymethyl)-5a,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
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25-,27+,28+,29+,30+/m0/s1
• InChI Key: FVWJYYTZTCVBKE-JRYMWQMJSA-N
• Popularity: 2 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: 8.30

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1947	P10828	Thyroid hormone receptor beta-1	3.5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.61%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL233	P35372	Mu opioid receptor	91.49%	97.93%
CHEMBL204	P00734	Thrombin	90.36%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.83%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	88.72%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.86%	100.00%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	87.32%	95.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	86.27%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.40%	92.94%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.13%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.33%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.22%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.15%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.07%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	82.90%	83.82%
CHEMBL3524	P56524	Histone deacetylase 4	82.51%	92.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.50%	91.11%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.90%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.57%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	80.52%	97.64%
CHEMBL259	P32245	Melanocortin receptor 4	80.20%	95.38%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.11%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	80.10%	98.10%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.00%	85.49%

Plants that contains it

• Diospyros mannii

Cross-Links

• PubChem: 162952647
• LOTUS: LTS0134048
• wikiData: Q105002838