(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

Details

• Internal ID: caa210de-e523-413d-acd4-7cd07038e755
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,7,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
• InChI: InChI=1S/C20H26O4/c1-11-12-5-6-16-19(2,7-4-8-20(16,3)18(22)23)14(12)10-15-13(11)9-17(21)24-15/h9-12,14,16H,4-8H2,1-3H3,(H,22,23)/t11-,12+,14-,16-,19-,20-/m1/s1
• InChI Key: PXLAMDZQSUFKAD-KGRXXBAQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7155	71.55%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7987	79.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7708	77.08%
OATP1B3 inhibitior	+	0.8235	82.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6126	61.26%
BSEP inhibitior	-	0.5786	57.86%
P-glycoprotein inhibitior	-	0.6124	61.24%
P-glycoprotein substrate	-	0.7796	77.96%
CYP3A4 substrate	+	0.6466	64.66%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.9116	91.16%
CYP3A4 inhibition	-	0.7302	73.02%
CYP2C9 inhibition	-	0.7584	75.84%
CYP2C19 inhibition	-	0.8657	86.57%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	+	0.5599	55.99%
CYP2C8 inhibition	-	0.6985	69.85%
CYP inhibitory promiscuity	-	0.8961	89.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5647	56.47%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9819	98.19%
Skin irritation	+	0.5352	53.52%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7318	73.18%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5317	53.17%
skin sensitisation	-	0.7127	71.27%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7061	70.61%
Acute Oral Toxicity (c)	III	0.5966	59.66%
Estrogen receptor binding	+	0.8038	80.38%
Androgen receptor binding	+	0.6311	63.11%
Thyroid receptor binding	+	0.6824	68.24%
Glucocorticoid receptor binding	+	0.8772	87.72%
Aromatase binding	+	0.7791	77.91%
PPAR gamma	+	0.5395	53.95%
Honey bee toxicity	-	0.8620	86.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	92.70%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.93%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.09%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.82%	81.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.33%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162895408
• LOTUS: LTS0016310
• wikiData: Q105216230