(1R,2S,5S,7R,10R)-10,11,11-trimethyl-4-methylidenetricyclo[5.3.1.01,5]undecan-2-ol

Details

• Internal ID: dfb4cf95-3790-43ac-aca6-81bbc9b280b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,2S,5S,7R,10R)-10,11,11-trimethyl-4-methylidenetricyclo[5.3.1.01,5]undecan-2-ol
• SMILES (Canonical): CC1CCC2CC3C1(C2(C)C)C(CC3=C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2C[C@@H]3[C@]1(C2(C)C)[C@H](CC3=C)O
• InChI: InChI=1S/C15H24O/c1-9-7-13(16)15-10(2)5-6-11(8-12(9)15)14(15,3)4/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15+/m1/s1
• InChI Key: NVMNSYJDDAJQAQ-BIGJJFBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6614	66.14%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.7099	70.99%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.8533	85.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9132	91.32%
P-glycoprotein inhibitior	-	0.9255	92.55%
P-glycoprotein substrate	-	0.7762	77.62%
CYP3A4 substrate	+	0.5159	51.59%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.7262	72.62%
CYP2C19 inhibition	-	0.7402	74.02%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.7133	71.33%
CYP2C8 inhibition	-	0.8754	87.54%
CYP inhibitory promiscuity	-	0.8660	86.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	-	0.9672	96.72%
Eye irritation	+	0.7242	72.42%
Skin irritation	+	0.7332	73.32%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.8570	85.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6680	66.80%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	+	0.6605	66.05%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5799	57.99%
Acute Oral Toxicity (c)	III	0.8526	85.26%
Estrogen receptor binding	-	0.5152	51.52%
Androgen receptor binding	-	0.5170	51.70%
Thyroid receptor binding	-	0.7306	73.06%
Glucocorticoid receptor binding	-	0.7336	73.36%
Aromatase binding	-	0.6582	65.82%
PPAR gamma	-	0.7624	76.24%
Honey bee toxicity	-	0.8859	88.59%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.77%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	81.52%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.84%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	80.21%	97.79%

Plants that contains it

• Croton arboreus

Cross-Links

• PubChem: 21578966
• LOTUS: LTS0127439
• wikiData: Q105186311