(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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: 3a203af1-b254-4009-9399-20d447127acc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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)C)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)C)O)C)C
• InChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23-,24-,25-,27+,28-,29+,30+/m0/s1
• InChI Key: MQYXUWHLBZFQQO-QRERMNRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.90

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
CHEMBL241	Q14432	Phosphodiesterase 3A	93.28%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.47%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.67%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.64%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.23%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.89%	97.25%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	88.79%	95.42%
CHEMBL233	P35372	Mu opioid receptor	88.06%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.00%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.99%	94.75%
CHEMBL2581	P07339	Cathepsin D	84.78%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.41%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.10%	95.58%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.50%	98.99%
CHEMBL237	P41145	Kappa opioid receptor	83.40%	98.10%
CHEMBL206	P03372	Estrogen receptor alpha	82.77%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	82.53%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.94%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.38%	92.86%
CHEMBL259	P32245	Melanocortin receptor 4	80.54%	95.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.44%	97.50%

Plants that contains it

• Berkheya rhapontica
• Cordiera macrophylla
• Derris laxiflora
• Liatris squarrosa
• Rhamnus wightii
• Rhododendron japonoheptamerum
• Solanum virginianum
• Solidago nemoralis

Cross-Links

• PubChem: 11876092
• LOTUS: LTS0120898
• wikiData: Q105170398