2-Methyl-5-propan-2-ylbicyclo[3.1.0]hexane-2,3-diol

Details

• Internal ID: 67dc5570-689b-4533-bf3f-8b9a3e2f2859
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexane-2,3-diol
• SMILES (Canonical): CC(C)C12CC1C(C(C2)O)(C)O
• SMILES (Isomeric): CC(C)C12CC1C(C(C2)O)(C)O
• InChI: InChI=1S/C10H18O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-8,11-12H,4-5H2,1-3H3
• InChI Key: PRHLXOXJZCCENK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	-	0.8121	81.21%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6036	60.36%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9647	96.47%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9701	97.01%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.9290	92.90%
CYP3A4 substrate	-	0.5698	56.98%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.7294	72.94%
CYP3A4 inhibition	-	0.9190	91.90%
CYP2C9 inhibition	-	0.8775	87.75%
CYP2C19 inhibition	-	0.7920	79.20%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.7871	78.71%
CYP2C8 inhibition	-	0.9864	98.64%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9587	95.87%
Eye irritation	+	0.7830	78.30%
Skin irritation	+	0.5369	53.69%
Skin corrosion	-	0.8728	87.28%
Ames mutagenesis	-	0.8218	82.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.5930	59.30%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	+	0.5374	53.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6206	62.06%
Acute Oral Toxicity (c)	III	0.6494	64.94%
Estrogen receptor binding	-	0.6790	67.90%
Androgen receptor binding	-	0.7591	75.91%
Thyroid receptor binding	-	0.6927	69.27%
Glucocorticoid receptor binding	-	0.7331	73.31%
Aromatase binding	-	0.7628	76.28%
PPAR gamma	-	0.7085	70.85%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8337	83.37%

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	91.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.97%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.67%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.45%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	83.47%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Boswellia sacra

Cross-Links

• PubChem: 71439595
• LOTUS: LTS0028876
• wikiData: Q105213719