7-Chloro-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol

Details

• Internal ID: bd4551d1-bf53-475c-be0f-3c1037501f40
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 7-chloro-6,9a-dimethyl-6-(4-methylpent-3-enyl)-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
• InChI: InChI=1S/C20H31ClO3/c1-12(2)6-5-9-19(3)14-8-7-13-11-24-18(23)17(13)20(14,4)16(22)10-15(19)21/h6-7,14-18,22-23H,5,8-11H2,1-4H3
• InChI Key: RPDLIZRMSAIARM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₁ClO₃
• Molecular Weight: 354.90 g/mol
• Exact Mass: 354.1961725 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.5377	53.77%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7752	77.52%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8675	86.75%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.4844	48.44%
P-glycoprotein inhibitior	-	0.7898	78.98%
P-glycoprotein substrate	-	0.6869	68.69%
CYP3A4 substrate	+	0.6287	62.87%
CYP2C9 substrate	-	0.6127	61.27%
CYP2D6 substrate	-	0.7884	78.84%
CYP3A4 inhibition	-	0.6583	65.83%
CYP2C9 inhibition	-	0.8038	80.38%
CYP2C19 inhibition	-	0.7976	79.76%
CYP2D6 inhibition	-	0.8540	85.40%
CYP1A2 inhibition	-	0.8179	81.79%
CYP2C8 inhibition	-	0.6086	60.86%
CYP inhibitory promiscuity	-	0.5728	57.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8813	88.13%
Carcinogenicity (trinary)	Non-required	0.4959	49.59%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9703	97.03%
Skin irritation	-	0.5888	58.88%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7692	76.92%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7934	79.34%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6380	63.80%
Acute Oral Toxicity (c)	III	0.6132	61.32%
Estrogen receptor binding	+	0.5392	53.92%
Androgen receptor binding	+	0.5312	53.12%
Thyroid receptor binding	+	0.6576	65.76%
Glucocorticoid receptor binding	+	0.5509	55.09%
Aromatase binding	+	0.5484	54.84%
PPAR gamma	+	0.6338	63.38%
Honey bee toxicity	-	0.6520	65.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.97%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.08%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.30%	95.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.76%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.38%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.04%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73310827
• LOTUS: LTS0047816
• wikiData: Q105242627