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

Details

• Internal ID: 41a75e19-836c-4f24-afbe-ebabc9910d97
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (3R,3aS,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3,13-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-one
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1=O)C)CC(C4C3(CC(C5C4(CCC5(C(C)(C)O)O)C)OC6C(C(C(CO6)O)O)O)C)O)C)C
• SMILES (Isomeric): C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC([C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@]5(C(C)(C)O)O)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)O)C)(C)C
• InChI: InChI=1S/C35H58O9/c1-29(2)21-9-12-33(7)22(31(21,5)11-10-23(29)38)15-18(36)26-32(6)13-14-35(42,30(3,4)41)27(32)20(16-34(26,33)8)44-28-25(40)24(39)19(37)17-43-28/h18-22,24-28,36-37,39-42H,9-17H2,1-8H3/t18?,19-,20-,21-,22+,24-,25+,26+,27+,28+,31-,32+,33+,34+,35+/m0/s1
• InChI Key: OVMLNCJTSINJFE-YQVZWIKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₉
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.40808342 g/mol
• Topological Polar Surface Area (TPSA): 157.00 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	98.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	93.05%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL204	P00734	Thrombin	90.40%	96.01%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.71%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.82%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.31%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.14%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.55%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	86.34%	95.93%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.80%	90.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.67%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.45%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.24%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.97%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.88%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.00%	96.77%
CHEMBL4302	P08183	P-glycoprotein 1	82.44%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.06%	96.38%
CHEMBL1902	P62942	FK506-binding protein 1A	81.90%	97.05%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.71%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	81.66%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.54%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.53%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.97%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.78%	86.33%

Plants that contains it

• Glinus oppositifolius

Cross-Links

• PubChem: 101044415
• LOTUS: LTS0154942
• wikiData: Q105200834