Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans-

Details

• Internal ID: 8e9898cc-5b84-48bd-af33-9e42f58bed62
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
• InChI: InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1
• InChI Key: MEGPFBRAROUGQD-NHYWBVRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (+)-Isodrimenin
• 1684-54-4
• 4,5,5a,6,7,8,9,9a-Octahydro-6,6,9a-trimethylnaphtho(1,2-c)furan-1(3H)-one trans-
• Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans-
• MEGPFBRAROUGQD-NHYWBVRUSA-
• DTXSID30168561
• InChI=1/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9334	93.34%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5614	56.14%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9466	94.66%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.6471	64.71%
P-glycoprotein inhibitior	-	0.8349	83.49%
P-glycoprotein substrate	-	0.9441	94.41%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.8917	89.17%
CYP2C9 inhibition	-	0.6973	69.73%
CYP2C19 inhibition	+	0.6580	65.80%
CYP2D6 inhibition	-	0.8584	85.84%
CYP1A2 inhibition	-	0.6486	64.86%
CYP2C8 inhibition	-	0.8424	84.24%
CYP inhibitory promiscuity	-	0.7698	76.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5344	53.44%
Eye corrosion	-	0.9628	96.28%
Eye irritation	+	0.6671	66.71%
Skin irritation	-	0.7049	70.49%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5347	53.47%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.5583	55.83%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5909	59.09%
Acute Oral Toxicity (c)	III	0.7537	75.37%
Estrogen receptor binding	-	0.7224	72.24%
Androgen receptor binding	-	0.5610	56.10%
Thyroid receptor binding	-	0.5176	51.76%
Glucocorticoid receptor binding	-	0.7366	73.66%
Aromatase binding	-	0.7613	76.13%
PPAR gamma	-	0.6625	66.25%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	93.89%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.67%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.67%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.59%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.40%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.11%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%

Plants that contains it

• Cranfillia fluviatilis

Cross-Links

• PubChem: 6451304
• LOTUS: LTS0069018
• wikiData: Q83038175