Methyl 3-[3-(5-acetyloxy-2-hydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

Details

• Internal ID: ac3fffdf-eb25-4f30-8e45-f11aa9e825d6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl 3-[3-(5-acetyloxy-2-hydroxy-6-methylhept-6-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
• SMILES (Canonical): CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(C)(CCC(C(=C)C)OC(=O)C)O)C)C
• SMILES (Isomeric): CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(C)(CCC(C(=C)C)OC(=O)C)O)C)C
• InChI: InChI=1S/C33H54O5/c1-21(2)24-13-19-32(8)28(30(24,6)17-16-29(35)37-10)12-11-25-26(14-18-31(25,32)7)33(9,36)20-15-27(22(3)4)38-23(5)34/h24-28,36H,1,3,11-20H2,2,4-10H3
• InChI Key: NFDXIIWZWRCGCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₅
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.39712482 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 8.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.83%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.44%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.50%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.50%	97.09%
CHEMBL233	P35372	Mu opioid receptor	86.70%	97.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.01%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.84%	82.69%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.22%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.34%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.89%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.81%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.64%	91.19%
CHEMBL5028	O14672	ADAM10	82.53%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.48%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.22%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.19%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	80.88%	97.79%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.72%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.56%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.27%	100.00%

Plants that contains it

• Alnus japonica

Cross-Links

• PubChem: 162891294
• LOTUS: LTS0243515
• wikiData: Q105178404