(1R,3aR,5aR,5bR,7S,7aR,9S,11aR,11bR,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]chrysene-7,9-diol

Details

• Internal ID: a27df92c-d6e8-40a9-b1c2-540fba4e9f8c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aR,5aR,5bR,7S,7aR,9S,11aR,11bR,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]chrysene-7,9-diol
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5C(CC4(C3(CC2)C)C)O)(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]5[C@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
• InChI Key: DSXMIKAVZFWLFV-DLHMIPLTSA-N
• Popularity: 0 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: 8.50

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.78%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.90%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.47%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.40%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.31%	82.69%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	91.14%	95.42%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.23%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.91%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.47%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	85.35%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.34%	95.58%
CHEMBL2996	Q05655	Protein kinase C delta	82.99%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.08%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.79%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.43%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.36%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.24%	92.86%
CHEMBL1871	P10275	Androgen Receptor	81.15%	96.43%
CHEMBL206	P03372	Estrogen receptor alpha	80.91%	97.64%

Plants that contains it

• Periploca aphylla

Cross-Links

• PubChem: 162980768
• LOTUS: LTS0146306
• wikiData: Q104988102