9a-(3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-9a-yl)-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

Details

• Internal ID: c836c6b4-9d81-4ee1-9229-bca57784fbf2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 9a-(3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-9a-yl)-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C30H38O4/c1-17-9-7-11-21-13-29(23(15-27(17,21)5)19(3)25(31)33-29)30-14-22-12-8-10-18(2)28(22,6)16-24(30)20(4)26(32)34-30/h13-14,17-18H,7-12,15-16H2,1-6H3
• InChI Key: JGMHMAPGPXLDQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₄
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.52
• 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	+	0.9948	99.48%
Caco-2	+	0.6168	61.68%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7831	78.31%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9656	96.56%
P-glycoprotein inhibitior	+	0.7544	75.44%
P-glycoprotein substrate	-	0.9032	90.32%
CYP3A4 substrate	+	0.5937	59.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.6872	68.72%
CYP2C9 inhibition	-	0.8773	87.73%
CYP2C19 inhibition	-	0.8820	88.20%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.6100	61.00%
CYP2C8 inhibition	-	0.7984	79.84%
CYP inhibitory promiscuity	-	0.7933	79.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4131	41.31%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8832	88.32%
Skin irritation	-	0.5133	51.33%
Skin corrosion	-	0.8973	89.73%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7378	73.78%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.8280	82.80%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7367	73.67%
Acute Oral Toxicity (c)	III	0.5598	55.98%
Estrogen receptor binding	+	0.7107	71.07%
Androgen receptor binding	+	0.7346	73.46%
Thyroid receptor binding	+	0.6462	64.62%
Glucocorticoid receptor binding	+	0.7715	77.15%
Aromatase binding	+	0.7466	74.66%
PPAR gamma	+	0.7133	71.33%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL240	Q12809	HERG	83.84%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.52%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	82.90%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.39%	82.69%
CHEMBL1871	P10275	Androgen Receptor	81.92%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.82%	97.25%

Plants that contains it

• Ligularia fischeri

Cross-Links

• PubChem: 73031693
• LOTUS: LTS0160348
• wikiData: Q105127524