1,5,8-Trimethyl-6,7,8,9-tetrahydronaphtho[2,1-b]furan-8-ol

Details

• Internal ID: e439b0ba-5b19-400f-a2ff-3b5717365c24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,5,8-trimethyl-7,9-dihydro-6H-benzo[e][1]benzofuran-8-ol
• SMILES (Canonical): CC1=CC2=C(C(=CO2)C)C3=C1CCC(C3)(C)O
• SMILES (Isomeric): CC1=CC2=C(C(=CO2)C)C3=C1CCC(C3)(C)O
• InChI: InChI=1S/C15H18O2/c1-9-6-13-14(10(2)8-17-13)12-7-15(3,16)5-4-11(9)12/h6,8,16H,4-5,7H2,1-3H3
• InChI Key: PEJFNBVBRCLNGJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.29
• 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	+	1.0000	100.00%
Caco-2	+	0.8716	87.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5042	50.42%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9136	91.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8317	83.17%
P-glycoprotein inhibitior	-	0.9535	95.35%
P-glycoprotein substrate	-	0.9173	91.73%
CYP3A4 substrate	+	0.5248	52.48%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.6701	67.01%
CYP3A4 inhibition	-	0.8106	81.06%
CYP2C9 inhibition	-	0.7934	79.34%
CYP2C19 inhibition	-	0.6422	64.22%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	+	0.5139	51.39%
CYP2C8 inhibition	-	0.7488	74.88%
CYP inhibitory promiscuity	-	0.9015	90.15%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5143	51.43%
Eye corrosion	-	0.9881	98.81%
Eye irritation	+	0.8936	89.36%
Skin irritation	-	0.7134	71.34%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4844	48.44%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5521	55.21%
skin sensitisation	-	0.7742	77.42%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6435	64.35%
Acute Oral Toxicity (c)	III	0.7557	75.57%
Estrogen receptor binding	-	0.6840	68.40%
Androgen receptor binding	+	0.7030	70.30%
Thyroid receptor binding	-	0.6570	65.70%
Glucocorticoid receptor binding	+	0.6132	61.32%
Aromatase binding	-	0.6570	65.70%
PPAR gamma	+	0.5311	53.11%
Honey bee toxicity	-	0.9522	95.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5932	59.32%
Fish aquatic toxicity	+	0.9629	96.29%

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	98.20%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.48%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.88%	95.56%

Plants that contains it

• Chloranthus multistachys
• Commiphora gileadensis

Cross-Links

• PubChem: 24882168
• LOTUS: LTS0269145
• wikiData: Q105207147