1,2,3,4,5,6,7,8-Octahydro-1-methyl-7-(1-methylethenyl)-2,3-naphthalenediol

Details

• Internal ID: 6e57de20-00bc-49e0-8d27-ea6499dc1f47
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: 1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
• SMILES (Canonical): CC1C(C(CC2=C1CC(CC2)C(=C)C)O)O
• SMILES (Isomeric): CC1C(C(CC2=C1CC(CC2)C(=C)C)O)O
• InChI: InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3
• InChI Key: XSCYYIVXGBKTOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 7-Isopropenyl-1-methyl-1,2,3,4,5,6,7,8-octahydro-2,3-naphthalenediol #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.6069	60.69%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6468	64.68%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9025	90.25%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.8006	80.06%
CYP3A4 substrate	-	0.5331	53.31%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.6884	68.84%
CYP3A4 inhibition	-	0.8335	83.35%
CYP2C9 inhibition	-	0.8805	88.05%
CYP2C19 inhibition	-	0.7137	71.37%
CYP2D6 inhibition	-	0.8738	87.38%
CYP1A2 inhibition	-	0.7249	72.49%
CYP2C8 inhibition	-	0.9453	94.53%
CYP inhibitory promiscuity	-	0.8684	86.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5680	56.80%
Eye corrosion	-	0.9713	97.13%
Eye irritation	-	0.6648	66.48%
Skin irritation	-	0.6023	60.23%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5439	54.39%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5094	50.94%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6411	64.11%
Acute Oral Toxicity (c)	III	0.6161	61.61%
Estrogen receptor binding	-	0.7327	73.27%
Androgen receptor binding	-	0.6328	63.28%
Thyroid receptor binding	-	0.6100	61.00%
Glucocorticoid receptor binding	-	0.5790	57.90%
Aromatase binding	-	0.6861	68.61%
PPAR gamma	-	0.8187	81.87%
Honey bee toxicity	-	0.9126	91.26%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9759	97.59%

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	94.82%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL3438	Q05513	Protein kinase C zeta	85.38%	88.48%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.19%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.94%	92.94%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 534260
• LOTUS: LTS0028730
• wikiData: Q105340963