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

Details

• Internal ID: 7f7d1acf-e296-414f-8ad7-914e15d7fabf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(3aS,8S,9S,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9a,9b-hexahydroazuleno[4,5-b]furan-8-yl] 2-[(2S,4aS,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
• SMILES (Canonical): CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(C(C2=O)OC(=O)C(=C)C4CCC5(CCCC(=C)C5C4)C)(C)O
• SMILES (Isomeric): CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)[C@]([C@@H](C2=O)OC(=O)C(=C)[C@H]4CC[C@@]5(CCCC(=C)[C@H]5C4)C)(C)O
• InChI: InChI=1S/C30H38O6/c1-15-8-7-12-29(5)13-11-19(14-21(15)29)17(3)27(32)36-26-24(31)22-16(2)9-10-20-18(4)28(33)35-25(20)23(22)30(26,6)34/h19-21,23,25-26,34H,1,3-4,7-14H2,2,5-6H3/t19-,20-,21+,23-,25-,26+,29-,30-/m0/s1
• InChI Key: FLMOJAVDPIWHCR-HBIADTFZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₆
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.26683893 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 5.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.44%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.71%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.88%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.00%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.88%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.35%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.99%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.26%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	87.15%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.26%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.02%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.55%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.92%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	82.58%	96.00%
CHEMBL259	P32245	Melanocortin receptor 4	82.56%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.20%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.19%	91.49%

Plants that contains it

• Podachaenium eminens

Cross-Links

• PubChem: 162849057
• LOTUS: LTS0102839
• wikiData: Q104997246