2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol

Details

• Internal ID: 0edf892c-5c2f-40b7-8404-9ec1f50f5b07
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol
• SMILES (Canonical): CC1CCC(C2C1CCC(=C2)C)C(C)(C)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(C)(C)O
• InChI: InChI=1S/C15H26O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12+,13+,14-/m1/s1
• InChI Key: QNNGQKOUWYCKEY-ZOBORPQBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8810	88.10%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4513	45.13%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9535	95.35%
OATP1B3 inhibitior	+	0.8318	83.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9238	92.38%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.8350	83.50%
CYP3A4 substrate	+	0.5123	51.23%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.8252	82.52%
CYP2C9 inhibition	+	0.5834	58.34%
CYP2C19 inhibition	+	0.6144	61.44%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7987	79.87%
CYP2C8 inhibition	-	0.7230	72.30%
CYP inhibitory promiscuity	-	0.6206	62.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9692	96.92%
Eye irritation	-	0.7126	71.26%
Skin irritation	+	0.5138	51.38%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6628	66.28%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5855	58.55%
skin sensitisation	+	0.8232	82.32%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8574	85.74%
Acute Oral Toxicity (c)	III	0.5137	51.37%
Estrogen receptor binding	-	0.8331	83.31%
Androgen receptor binding	-	0.5804	58.04%
Thyroid receptor binding	+	0.5726	57.26%
Glucocorticoid receptor binding	-	0.7085	70.85%
Aromatase binding	-	0.8578	85.78%
PPAR gamma	-	0.8350	83.50%
Honey bee toxicity	-	0.9363	93.63%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	94.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.85%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.80%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.57%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.56%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.29%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.68%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	81.54%	83.82%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.19%	96.25%

Plants that contains it

• Chiloscyphus rivularis
• Conocarpus erectus
• Fabiana imbricata
• Lupinus pilosus
• Magnolia fraseri
• Rubus occidentalis

Cross-Links

• PubChem: 11020497
• NPASS: NPC195170
• LOTUS: LTS0157296
• wikiData: Q105224561