methyl (3R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate

Details

• Internal ID: 8c3b9da0-7bc5-4942-a2bf-a0037abcfa5f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: methyl (3R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
• SMILES (Canonical): CC(=C)C1CCC2(C1CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C(=O)OC)O)C)C)O)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)OC)O)C)C)O)C)C
• InChI: InChI=1S/C31H50O4/c1-18(2)19-9-13-27(3)20(19)10-15-30(6)25(27)21(32)17-23-28(4)14-12-24(33)31(7,26(34)35-8)22(28)11-16-29(23,30)5/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20-,21+,22+,23+,24-,25+,27-,28-,29+,30+,31+/m0/s1
• InChI Key: NKTSXLRHMMSVMK-KSMGSDRSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.37091007 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 8.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.25%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.01%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	91.66%	91.19%
CHEMBL1871	P10275	Androgen Receptor	90.93%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.06%	82.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.04%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.94%	96.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.91%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.85%	93.03%
CHEMBL5028	O14672	ADAM10	84.15%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.08%	94.33%
CHEMBL233	P35372	Mu opioid receptor	83.96%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.68%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.75%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.60%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.57%	85.30%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.03%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.68%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.47%	91.07%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.06%	95.38%

Plants that contains it

• Eurycorymbus cavaleriei

Cross-Links

• PubChem: 102258956
• LOTUS: LTS0213210
• wikiData: Q105181088