2-Carene-8,10-diol

Details

• Internal ID: f2e2047d-0a68-4d35-af78-04d7c236081b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1R,6S,7R)-7-(hydroxymethyl)-7-methyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
• SMILES (Canonical): CC1(C2C1C=C(CC2)CO)CO
• SMILES (Isomeric): C[C@]1([C@@H]2[C@H]1C=C(CC2)CO)CO
• InChI: InChI=1S/C10H16O2/c1-10(6-12)8-3-2-7(5-11)4-9(8)10/h4,8-9,11-12H,2-3,5-6H2,1H3/t8-,9+,10+/m0/s1
• InChI Key: WZQMMOCXUYDGPT-IVZWLZJFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	+	0.7899	78.99%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7268	72.68%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9109	91.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6593	65.93%
BSEP inhibitior	-	0.9022	90.22%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.8978	89.78%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8237	82.37%
CYP2C9 inhibition	-	0.7344	73.44%
CYP2C19 inhibition	-	0.7584	75.84%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	-	0.7477	74.77%
CYP2C8 inhibition	-	0.8654	86.54%
CYP inhibitory promiscuity	-	0.8251	82.51%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.8837	88.37%
Eye irritation	-	0.7034	70.34%
Skin irritation	-	0.7669	76.69%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6526	65.26%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5340	53.40%
skin sensitisation	+	0.5754	57.54%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6435	64.35%
Acute Oral Toxicity (c)	III	0.6590	65.90%
Estrogen receptor binding	-	0.8826	88.26%
Androgen receptor binding	-	0.6708	67.08%
Thyroid receptor binding	-	0.8411	84.11%
Glucocorticoid receptor binding	-	0.7020	70.20%
Aromatase binding	-	0.8973	89.73%
PPAR gamma	-	0.7737	77.37%
Honey bee toxicity	-	0.9589	95.89%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9654	96.54%

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	95.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.98%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.33%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.06%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.91%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591325
• LOTUS: LTS0004946
• wikiData: Q105323401