2-Methyl-5-methylidene-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol

Details

• Internal ID: 15b7b851-e388-4b56-ad2e-8afadad524f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-methylidene-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
• SMILES (Canonical): CC(C)C1CCC(=C)C2C1C(C(CC2)(C)O)O
• SMILES (Isomeric): CC(C)C1CCC(=C)C2C1C(C(CC2)(C)O)O
• InChI: InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h9,11-14,16-17H,3,5-8H2,1-2,4H3
• InChI Key: DQVXKPUFGSPUGZ-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: 2.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 672336-50-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.5953	59.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5890	58.90%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9346	93.46%
P-glycoprotein inhibitior	-	0.9464	94.64%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	+	0.5415	54.15%
CYP2C9 substrate	-	0.7657	76.57%
CYP2D6 substrate	-	0.7344	73.44%
CYP3A4 inhibition	-	0.7869	78.69%
CYP2C9 inhibition	-	0.8683	86.83%
CYP2C19 inhibition	-	0.6105	61.05%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8261	82.61%
CYP2C8 inhibition	-	0.9025	90.25%
CYP inhibitory promiscuity	-	0.8690	86.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.5451	54.51%
Skin irritation	+	0.5092	50.92%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6865	68.65%
skin sensitisation	+	0.5363	53.63%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5935	59.35%
Acute Oral Toxicity (c)	III	0.7807	78.07%
Estrogen receptor binding	-	0.6186	61.86%
Androgen receptor binding	+	0.5919	59.19%
Thyroid receptor binding	-	0.5317	53.17%
Glucocorticoid receptor binding	+	0.6481	64.81%
Aromatase binding	-	0.7920	79.20%
PPAR gamma	-	0.7321	73.21%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9903	99.03%

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	95.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.72%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.40%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.39%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	87.35%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.61%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.27%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	83.31%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.28%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.16%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.72%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	82.45%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	82.36%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.19%	95.56%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 73834153
• LOTUS: LTS0029852
• wikiData: Q104987217