15-Norlubiminol

Details

• Internal ID: 88390781-b5e1-4cf7-b599-682fb7f4a297
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: (3R,5S,6R,8S,10S)-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-8,10-diol
• InChI: InChI=1S/C14H24O2/c1-9(2)11-4-5-14(8-11)10(3)6-12(15)7-13(14)16/h10-13,15-16H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+/m1/s1
• InChI Key: ZFLAQNRXNIGIQD-DGTMBMJNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 349106-29-2
• RefChem:908182
• Spiro(4.5)decane-6,8-diol, 10-methyl-2-(1-methylethenyl)-, (2R,5S,6S,8S,10R)-
• 15-NORLIBIMINOL
• CHEMBL2270655

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.6386	63.86%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7054	70.54%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6838	68.38%
BSEP inhibitior	-	0.8768	87.68%
P-glycoprotein inhibitior	-	0.9446	94.46%
P-glycoprotein substrate	-	0.7142	71.42%
CYP3A4 substrate	+	0.5445	54.45%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7234	72.34%
CYP3A4 inhibition	-	0.8707	87.07%
CYP2C9 inhibition	-	0.7919	79.19%
CYP2C19 inhibition	-	0.7696	76.96%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.7065	70.65%
CYP2C8 inhibition	-	0.9014	90.14%
CYP inhibitory promiscuity	-	0.8844	88.44%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5193	51.93%
Eye corrosion	-	0.9677	96.77%
Eye irritation	+	0.5503	55.03%
Skin irritation	+	0.5176	51.76%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7414	74.14%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5157	51.57%
Acute Oral Toxicity (c)	III	0.4867	48.67%
Estrogen receptor binding	-	0.5296	52.96%
Androgen receptor binding	-	0.6998	69.98%
Thyroid receptor binding	-	0.5654	56.54%
Glucocorticoid receptor binding	+	0.5392	53.92%
Aromatase binding	-	0.7267	72.67%
PPAR gamma	-	0.7691	76.91%
Honey bee toxicity	-	0.7489	74.89%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9421	94.21%

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	95.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.34%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.16%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.56%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.68%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.30%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.14%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.07%	91.03%

Plants that contains it

• Solanum aethiopicum

Cross-Links

• PubChem: 76330546
• LOTUS: LTS0239524
• wikiData: Q105374284