4a,8,8-Trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol

Details

• Internal ID: 5635ad47-3ebb-44bf-b0f9-432e975aa4fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
• IUPAC Name: 4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol
• SMILES (Canonical): CC1(CCCC2(C1C(C(CC2O)O)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1C(C(CC2O)O)O)C)C
• InChI: InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3
• InChI Key: MNJZVIWXEFIIPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₃
• Molecular Weight: 228.33 g/mol
• Exact Mass: 228.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	+	0.5347	53.47%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5963	59.63%
OATP2B1 inhibitior	-	0.8435	84.35%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9143	91.43%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.9196	91.96%
CYP3A4 substrate	+	0.5252	52.52%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.7031	70.31%
CYP3A4 inhibition	-	0.8877	88.77%
CYP2C9 inhibition	-	0.7969	79.69%
CYP2C19 inhibition	-	0.7789	77.89%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.7288	72.88%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.5414	54.14%
Skin irritation	+	0.5182	51.82%
Skin corrosion	-	0.8980	89.80%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6250	62.50%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6648	66.48%
skin sensitisation	-	0.6576	65.76%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6923	69.23%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	-	0.6946	69.46%
Androgen receptor binding	-	0.5963	59.63%
Thyroid receptor binding	-	0.6557	65.57%
Glucocorticoid receptor binding	-	0.7033	70.33%
Aromatase binding	-	0.6852	68.52%
PPAR gamma	-	0.8148	81.48%
Honey bee toxicity	-	0.8826	88.26%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9378	93.78%

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	97.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.02%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.20%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.74%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.41%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	84.24%	83.82%
CHEMBL238	Q01959	Dopamine transporter	80.12%	95.88%

Plants that contains it

• Lycopodium japonicum

Cross-Links

• PubChem: 73235569
• LOTUS: LTS0066181
• wikiData: Q105168416