2-(furan-3-yl)-6a,7,10b-trimethyl-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-4,9-dione

Details

• Internal ID: 4c99508a-f1a0-4d6d-abb7-bee684ef5b6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-(furan-3-yl)-6a,7,10b-trimethyl-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-4,9-dione
• InChI: InChI=1S/C20H24O4/c1-12-8-14(21)9-17-19(12,2)6-4-15-18(22)24-16(10-20(15,17)3)13-5-7-23-11-13/h5,7-8,11,15-17H,4,6,9-10H2,1-3H3
• InChI Key: RFVDAQVCSYMNTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.7172	71.72%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7710	77.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7219	72.19%
OATP1B3 inhibitior	+	0.8569	85.69%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6786	67.86%
P-glycoprotein inhibitior	-	0.6335	63.35%
P-glycoprotein substrate	-	0.8012	80.12%
CYP3A4 substrate	+	0.6404	64.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8895	88.95%
CYP3A4 inhibition	+	0.6294	62.94%
CYP2C9 inhibition	-	0.9098	90.98%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.6780	67.80%
CYP2C8 inhibition	-	0.6583	65.83%
CYP inhibitory promiscuity	-	0.8224	82.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5056	50.56%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9736	97.36%
Skin irritation	-	0.5539	55.39%
Skin corrosion	-	0.8640	86.40%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8992	89.92%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8348	83.48%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5531	55.31%
Acute Oral Toxicity (c)	I	0.3397	33.97%
Estrogen receptor binding	+	0.8374	83.74%
Androgen receptor binding	+	0.6843	68.43%
Thyroid receptor binding	+	0.5486	54.86%
Glucocorticoid receptor binding	+	0.6778	67.78%
Aromatase binding	+	0.6437	64.37%
PPAR gamma	-	0.5246	52.46%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.98%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.64%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.86%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	88.06%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	87.24%	92.51%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.22%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.02%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.48%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.79%	85.14%

Plants that contains it

• Gomphostemma microdon

Cross-Links

• PubChem: 162885660
• LOTUS: LTS0048916
• wikiData: Q105235655