6,6,9a-Trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol

Details

• Internal ID: 9b1c81c1-18b3-47a8-846f-53851cf8ccd0
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol
• SMILES (Canonical): CC1(CCCC2(C1CC=C3C2C(OC3)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C3C2C(OC3)O)C)C
• InChI: InChI=1S/C15H24O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-13,16H,4,6-9H2,1-3H3
• InChI Key: FCSNZJLUQLZSBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8190	81.90%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5647	56.47%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8890	88.90%
OATP1B3 inhibitior	+	0.9006	90.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8745	87.45%
P-glycoprotein inhibitior	-	0.9194	91.94%
P-glycoprotein substrate	-	0.9119	91.19%
CYP3A4 substrate	+	0.5570	55.70%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.7881	78.81%
CYP3A4 inhibition	-	0.8270	82.70%
CYP2C9 inhibition	-	0.5193	51.93%
CYP2C19 inhibition	+	0.5713	57.13%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.6586	65.86%
CYP2C8 inhibition	-	0.7284	72.84%
CYP inhibitory promiscuity	-	0.7447	74.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5582	55.82%
Eye corrosion	-	0.9738	97.38%
Eye irritation	-	0.8644	86.44%
Skin irritation	-	0.7092	70.92%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.5723	57.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5788	57.88%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5470	54.70%
skin sensitisation	-	0.6038	60.38%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6590	65.90%
Acute Oral Toxicity (c)	III	0.6442	64.42%
Estrogen receptor binding	-	0.6593	65.93%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6210	62.10%
Glucocorticoid receptor binding	-	0.7259	72.59%
Aromatase binding	-	0.7848	78.48%
PPAR gamma	-	0.6489	64.89%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	96.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.92%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.10%	94.75%
CHEMBL2581	P07339	Cathepsin D	80.69%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.19%	86.33%

Plants that contains it

• Persicaria hydropiper
• Porella vernicosa

Cross-Links

• PubChem: 72800963
• LOTUS: LTS0034000
• wikiData: Q104993316