[(3aS,8R,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-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

Details

• Internal ID: 3f52c661-fc8c-4a89-b2ab-ec58eaf5560b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(3aS,8R,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-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
• 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+/m1/s1
• InChI Key: FLMOJAVDPIWHCR-DGPQWNBTSA-N
• Popularity: 3 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
• Atomic LogP (AlogP): 4.78
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	-	0.7594	75.94%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6363	63.63%
OATP2B1 inhibitior	-	0.7128	71.28%
OATP1B1 inhibitior	+	0.8432	84.32%
OATP1B3 inhibitior	+	0.7961	79.61%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6021	60.21%
BSEP inhibitior	-	0.5541	55.41%
P-glycoprotein inhibitior	+	0.6790	67.90%
P-glycoprotein substrate	-	0.5391	53.91%
CYP3A4 substrate	+	0.7050	70.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9173	91.73%
CYP3A4 inhibition	-	0.6451	64.51%
CYP2C9 inhibition	-	0.7329	73.29%
CYP2C19 inhibition	-	0.8352	83.52%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	+	0.6950	69.50%
CYP2C8 inhibition	+	0.6678	66.78%
CYP inhibitory promiscuity	-	0.9044	90.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5174	51.74%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8998	89.98%
Skin irritation	+	0.5483	54.83%
Skin corrosion	-	0.9137	91.37%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4593	45.93%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7985	79.85%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5220	52.20%
Acute Oral Toxicity (c)	III	0.4277	42.77%
Estrogen receptor binding	+	0.7199	71.99%
Androgen receptor binding	+	0.7847	78.47%
Thyroid receptor binding	-	0.5460	54.60%
Glucocorticoid receptor binding	+	0.7407	74.07%
Aromatase binding	+	0.6704	67.04%
PPAR gamma	+	0.5623	56.23%
Honey bee toxicity	-	0.6850	68.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

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: 15828229
• LOTUS: LTS0115115
• wikiData: Q104997242