8-Hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid

Details

• Internal ID: 293b469d-b3c7-4d6b-b357-781221fd81a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: 8-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid
• SMILES (Canonical): CC1CCC2C13CCC(C(C3)C2(C)C(=O)O)(C)O
• SMILES (Isomeric): CC1CCC2C13CCC(C(C3)C2(C)C(=O)O)(C)O
• InChI: InChI=1S/C15H24O3/c1-9-4-5-10-14(3,12(16)17)11-8-15(9,10)7-6-13(11,2)18/h9-11,18H,4-8H2,1-3H3,(H,16,17)
• InChI Key: FCNHCYIIJBAGAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.67
• 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	+	0.9930	99.30%
Caco-2	+	0.6158	61.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6837	68.37%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9092	90.92%
P-glycoprotein inhibitior	-	0.9491	94.91%
P-glycoprotein substrate	-	0.9109	91.09%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	+	0.5617	56.17%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.9450	94.50%
CYP2C9 inhibition	-	0.7916	79.16%
CYP2C19 inhibition	-	0.9218	92.18%
CYP2D6 inhibition	-	0.9703	97.03%
CYP1A2 inhibition	-	0.6765	67.65%
CYP2C8 inhibition	-	0.8820	88.20%
CYP inhibitory promiscuity	-	0.9849	98.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.5507	55.07%
Skin irritation	+	0.6476	64.76%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7199	71.99%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5540	55.40%
skin sensitisation	-	0.6389	63.89%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5608	56.08%
Acute Oral Toxicity (c)	III	0.6623	66.23%
Estrogen receptor binding	-	0.4887	48.87%
Androgen receptor binding	-	0.6818	68.18%
Thyroid receptor binding	-	0.5074	50.74%
Glucocorticoid receptor binding	-	0.5560	55.60%
Aromatase binding	-	0.5686	56.86%
PPAR gamma	-	0.7336	73.36%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9355	93.55%

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	93.48%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.27%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.92%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.04%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	86.55%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.45%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.96%	93.00%

Plants that contains it

• Juniperus osteosperma

Cross-Links

• PubChem: 12302614
• LOTUS: LTS0014651
• wikiData: Q104993234