(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-7,9-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 41032689-82e3-461a-813e-8fb47aa32047
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-7,9-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC2(C1C(CC3(C2CCC4C3(CC(C5C4(CCC5C(C)(C)O)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)O)C)C)O)C)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C(C)(C)O
• InChI: InChI=1S/C40H68O12/c1-35(2)26(44)12-14-38(6)25-10-9-24-37(5)13-11-19(36(3,4)48)27(37)23(16-40(24,8)39(25,7)15-20(41)32(35)38)51-34-30(47)31(22(43)18-50-34)52-33-29(46)28(45)21(42)17-49-33/h19-34,41-48H,9-18H2,1-8H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38+,39+,40+/m0/s1
• InChI Key: WRMPENMOQASSJE-PDQNTULXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₂
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.47107760 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 2.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.69%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.15%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.58%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.54%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.57%	92.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.51%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.84%	85.31%
CHEMBL2581	P07339	Cathepsin D	87.08%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.91%	97.28%
CHEMBL226	P30542	Adenosine A1 receptor	84.85%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.55%	97.14%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.23%	91.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.18%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.88%	96.61%
CHEMBL325	Q13547	Histone deacetylase 1	81.29%	95.92%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.28%	97.86%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.97%	87.16%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.70%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.59%	85.14%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.56%	85.49%

Plants that contains it

• Aloe africana
• Cichorium endivia
• Coffea arabica
• Polycarpon succulentum

Cross-Links

• PubChem: 163048498
• LOTUS: LTS0255176
• wikiData: Q26828654