methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-acetyloxy-3-[(3S,5R,6S)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-acetyloxypropanoate

Details

• Internal ID: 9b60c105-2334-4b1a-91b0-5150af83eedb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-acetyloxy-3-[(3S,5R,6S)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-acetyloxypropanoate
• SMILES (Canonical): CC(=C)C1CC(C2(C(C1(C)C(CC(=O)OC)OC(=O)C)CCC3(C2=CCC3C4CC(C(OC4)C(C)(C)O)O)C)C)OC(=O)C
• SMILES (Isomeric): CC(=C)[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]1(C)[C@H](CC(=O)OC)OC(=O)C)CC[C@@]3(C2=CC[C@H]3[C@@H]4C[C@H]([C@H](OC4)C(C)(C)O)O)C)C)OC(=O)C
• InChI: InChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(42-18-22)32(5,6)40)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3/t22-,23+,24+,25-,27-,28-,29+,31+,33+,34+,35+/m1/s1
• InChI Key: GTTYAWQXJCCLMS-SMYCZFAKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₉
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.37678330 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 5.50

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
CHEMBL4040	P28482	MAP kinase ERK2	99.64%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.72%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.57%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.02%	94.45%
CHEMBL5028	O14672	ADAM10	90.63%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.54%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.73%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.54%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	88.49%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.35%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.39%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.16%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.78%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.40%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.16%	96.77%
CHEMBL1871	P10275	Androgen Receptor	84.97%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.72%	97.14%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.23%	94.97%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.83%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.79%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.78%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	81.09%	94.73%

Plants that contains it

• Trichilia elegans

Cross-Links

• PubChem: 162904005
• LOTUS: LTS0087397
• wikiData: Q105019470