1,4a-Dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol

Details

• Internal ID: 687abdb9-3a55-4ed2-a7c7-c7c82e06dd47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,3-diol
• InChI: InChI=1S/C15H26O2/c1-10(2)11-5-6-14(3)8-12(16)9-15(4,17)13(14)7-11/h11-13,16-17H,1,5-9H2,2-4H3
• InChI Key: BIIOUOJJWZXURZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.6606	66.06%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6568	65.68%
OATP2B1 inhibitior	-	0.8464	84.64%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.8971	89.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8572	85.72%
P-glycoprotein inhibitior	-	0.9365	93.65%
P-glycoprotein substrate	-	0.7568	75.68%
CYP3A4 substrate	+	0.5870	58.70%
CYP2C9 substrate	-	0.5811	58.11%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.7101	71.01%
CYP2C9 inhibition	-	0.6831	68.31%
CYP2C19 inhibition	-	0.6211	62.11%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.6934	69.34%
CYP2C8 inhibition	-	0.8651	86.51%
CYP inhibitory promiscuity	-	0.8197	81.97%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5434	54.34%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5289	52.89%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5743	57.43%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.5440	54.40%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.4027	40.27%
Estrogen receptor binding	+	0.5669	56.69%
Androgen receptor binding	-	0.6892	68.92%
Thyroid receptor binding	-	0.5338	53.38%
Glucocorticoid receptor binding	-	0.4941	49.41%
Aromatase binding	-	0.5354	53.54%
PPAR gamma	-	0.7752	77.52%
Honey bee toxicity	-	0.7615	76.15%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9707	97.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.17%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.73%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.24%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.64%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	86.85%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.56%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.31%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	81.46%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	80.80%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.63%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	80.15%	97.64%

Plants that contains it

• Stachys chinensis

Cross-Links

• PubChem: 162979930
• LOTUS: LTS0249462
• wikiData: Q104936520