(1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol

Details

• Internal ID: 3275e5b5-172b-4dea-a4d7-af043fbba095
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,2R,4E,8E,11S)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-2-ol
• SMILES (Canonical): CC1=CCC(C=CCC2(C(O2)C(C1)O)C)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C/C[C@]2([C@H](O2)[C@@H](C1)O)C)(C)C
• InChI: InChI=1S/C15H24O2/c1-11-6-9-14(2,3)7-5-8-15(4)13(17-15)12(16)10-11/h5-7,12-13,16H,8-10H2,1-4H3/b7-5+,11-6+/t12-,13-,15+/m1/s1
• InChI Key: NLKDRIXWXCDONI-USGXOTKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 2
• 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	+	0.9913	99.13%
Caco-2	+	0.7930	79.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4795	47.95%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5414	54.14%
P-glycoprotein inhibitior	-	0.9300	93.00%
P-glycoprotein substrate	-	0.8107	81.07%
CYP3A4 substrate	+	0.5421	54.21%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7444	74.44%
CYP3A4 inhibition	-	0.8778	87.78%
CYP2C9 inhibition	-	0.7037	70.37%
CYP2C19 inhibition	-	0.5234	52.34%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.5624	56.24%
CYP2C8 inhibition	-	0.8994	89.94%
CYP inhibitory promiscuity	-	0.9224	92.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8208	82.08%
Carcinogenicity (trinary)	Non-required	0.5560	55.60%
Eye corrosion	-	0.9634	96.34%
Eye irritation	-	0.8373	83.73%
Skin irritation	+	0.4938	49.38%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4516	45.16%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.5164	51.64%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6719	67.19%
Acute Oral Toxicity (c)	III	0.6915	69.15%
Estrogen receptor binding	-	0.7632	76.32%
Androgen receptor binding	-	0.7640	76.40%
Thyroid receptor binding	-	0.5708	57.08%
Glucocorticoid receptor binding	-	0.5167	51.67%
Aromatase binding	-	0.7028	70.28%
PPAR gamma	-	0.6468	64.68%
Honey bee toxicity	-	0.8955	89.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7735	77.35%

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	93.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.73%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.55%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.26%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.23%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%

Plants that contains it

• Betula pendula

Cross-Links

• PubChem: 162877820
• LOTUS: LTS0274092
• wikiData: Q105181389