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

Details

• Internal ID: 253f85b5-2fda-491c-8571-6161cf22c0ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (2S,3S,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7(CC(C(C7C(CC6(C5(CC(=O)C4C3(C)C)C)C)O)C(C)(C)O)O)C)C)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@]7(C[C@@H]([C@H]([C@@H]7[C@H](C[C@]6([C@@]5(CC(=O)[C@H]4C3(C)C)C)C)O)C(C)(C)O)O)C)C)O)O)O)O)O
• InChI: InChI=1S/C41H68O13/c1-18-28(46)30(48)31(49)34(52-18)54-32-29(47)22(45)17-51-35(32)53-25-12-13-38(6)23-10-11-24-39(7)14-19(42)26(37(4,5)50)27(39)20(43)15-40(24,8)41(23,9)16-21(44)33(38)36(25,2)3/h18-20,22-35,42-43,45-50H,10-17H2,1-9H3/t18-,19-,20-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,38+,39+,40+,41+/m0/s1
• InChI Key: PMIQHWRFLIHWFG-KVKVNFHYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₈O₁₃
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.46599222 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 2.20

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.69%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.96%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.33%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.00%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.15%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.78%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.90%	85.31%
CHEMBL1951	P21397	Monoamine oxidase A	88.25%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.90%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	86.87%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.80%	96.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.56%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.10%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.03%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.22%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.01%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	84.79%	94.75%
CHEMBL1871	P10275	Androgen Receptor	84.58%	96.43%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.93%	95.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.12%	97.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.44%	100.00%

Plants that contains it

• Glinus lotoides

Cross-Links

• PubChem: 162978614
• LOTUS: LTS0080530
• wikiData: Q105211489