[(3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-8-yl] 2-[(3aS,5R,8R,8aR)-8-hydroxy-3a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate

Details

• Internal ID: 52f153e0-3d33-4f5d-a42f-4aa3d69832ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• IUPAC Name: [(3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-8-yl] 2-[(3aS,5R,8R,8aR)-8-hydroxy-3a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
• SMILES (Canonical): CC1CCC2C(C3(C1C=C(C3=O)OC(=O)C(=C)C4CCC(C5CCCC5(C4)C)(C)O)C)OC(=O)C2=C
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=C(C3=O)OC(=O)C(=C)[C@@H]4CC[C@@]([C@@H]5CCC[C@]5(C4)C)(C)O)C)OC(=O)C2=C
• InChI: InChI=1S/C30H40O6/c1-16-9-10-20-18(3)27(33)36-25(20)30(6)21(16)14-22(24(30)31)35-26(32)17(2)19-11-13-29(5,34)23-8-7-12-28(23,4)15-19/h14,16,19-21,23,25,34H,2-3,7-13,15H2,1,4-6H3/t16-,19+,20-,21-,23+,25+,28-,29+,30-/m0/s1
• InChI Key: QVLKMHSTYALTSV-SXWVTENQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₆
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.28248899 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 5.90

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	99.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.84%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.13%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.97%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.23%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.14%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.78%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.03%	93.04%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.71%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.73%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.06%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.90%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	81.45%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.04%	82.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.82%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.35%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	80.19%	97.79%

Plants that contains it

• Ambrosia psilostachya

Cross-Links

• PubChem: 21726572
• LOTUS: LTS0078400
• wikiData: Q105228739