6,10-Dimethyl-3-propan-2-ylspiro[4.5]dec-9-en-3-ol

Details

• Internal ID: 3f890287-3bd0-4ba7-92df-b7e1890e9e89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6,10-dimethyl-3-propan-2-ylspiro[4.5]dec-9-en-3-ol
• SMILES (Canonical): CC1CCC=C(C12CCC(C2)(C(C)C)O)C
• SMILES (Isomeric): CC1CCC=C(C12CCC(C2)(C(C)C)O)C
• InChI: InChI=1S/C15H26O/c1-11(2)15(16)9-8-14(10-15)12(3)6-5-7-13(14)4/h6,11,13,16H,5,7-10H2,1-4H3
• InChI Key: PDFMGMLJJHVTMM-UHFFFAOYSA-N
• Popularity: 0 references 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: 3.80
• Atomic LogP (AlogP): 3.92
• 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	+	0.9953	99.53%
Caco-2	+	0.8152	81.52%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5560	55.60%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9219	92.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8415	84.15%
P-glycoprotein inhibitior	-	0.9678	96.78%
P-glycoprotein substrate	-	0.8597	85.97%
CYP3A4 substrate	-	0.5507	55.07%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.7768	77.68%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.7814	78.14%
CYP2C19 inhibition	-	0.7816	78.16%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.8389	83.89%
CYP2C8 inhibition	-	0.8838	88.38%
CYP inhibitory promiscuity	-	0.8819	88.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.9565	95.65%
Eye irritation	-	0.6519	65.19%
Skin irritation	+	0.8304	83.04%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6787	67.87%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5033	50.33%
skin sensitisation	+	0.7508	75.08%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6978	69.78%
Acute Oral Toxicity (c)	III	0.7984	79.84%
Estrogen receptor binding	-	0.9134	91.34%
Androgen receptor binding	+	0.5461	54.61%
Thyroid receptor binding	-	0.6698	66.98%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7685	76.85%
PPAR gamma	-	0.7361	73.61%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5366	53.66%
Fish aquatic toxicity	+	0.9469	94.69%

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	94.23%	97.25%
CHEMBL4072	P07858	Cathepsin B	92.04%	93.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.58%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.99%	97.23%
CHEMBL4208	P20618	Proteasome component C5	82.51%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.33%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.74%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.30%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.18%	93.56%

Plants that contains it

• Lepidozia reptans

Cross-Links

• PubChem: 85719296
• LOTUS: LTS0038907
• wikiData: Q105206444