9-(Hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol

Details

• Internal ID: d9c3b69e-5b55-4833-88d9-d03fd8aebde7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol
• InChI: InChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3
• InChI Key: KYEPXJWFBINNCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9777	97.77%
Caco-2	+	0.6824	68.24%
Blood Brain Barrier	+	0.7605	76.05%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5605	56.05%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6910	69.10%
BSEP inhibitior	-	0.6141	61.41%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.7323	73.23%
CYP3A4 substrate	+	0.5389	53.89%
CYP2C9 substrate	-	0.8189	81.89%
CYP2D6 substrate	-	0.7517	75.17%
CYP3A4 inhibition	-	0.8817	88.17%
CYP2C9 inhibition	-	0.7673	76.73%
CYP2C19 inhibition	-	0.7562	75.62%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.8628	86.28%
CYP2C8 inhibition	-	0.7403	74.03%
CYP inhibitory promiscuity	-	0.8195	81.95%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6911	69.11%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.7437	74.37%
Skin irritation	-	0.7157	71.57%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5116	51.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5299	52.99%
skin sensitisation	-	0.6525	65.25%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8071	80.71%
Acute Oral Toxicity (c)	III	0.6678	66.78%
Estrogen receptor binding	-	0.6995	69.95%
Androgen receptor binding	-	0.4847	48.47%
Thyroid receptor binding	-	0.6136	61.36%
Glucocorticoid receptor binding	-	0.4894	48.94%
Aromatase binding	+	0.6267	62.67%
PPAR gamma	-	0.6849	68.49%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9606	96.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.60%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	86.45%	97.79%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.37%	87.16%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	83.00%	95.93%
CHEMBL2581	P07339	Cathepsin D	82.75%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.52%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	82.43%	99.43%
CHEMBL221	P23219	Cyclooxygenase-1	80.12%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815208
• LOTUS: LTS0192608
• wikiData: Q104170701