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

Details

• Internal ID: acd4d99c-a368-48c3-9db7-aa74f424db87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: 9-hydroxy-2,6,8-trimethyltricyclo[5.3.1.01,5]undecane-6-carboxylic acid
• SMILES (Canonical): CC1CCC2C13CC(C2(C)C(=O)O)C(C(C3)O)C
• SMILES (Isomeric): CC1CCC2C13CC(C2(C)C(=O)O)C(C(C3)O)C
• InChI: InChI=1S/C15H24O3/c1-8-4-5-12-14(3,13(17)18)10-6-15(8,12)7-11(16)9(10)2/h8-12,16H,4-7H2,1-3H3,(H,17,18)
• InChI Key: OMLUGBLYLSZBOX-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: 3.00
• Atomic LogP (AlogP): 2.53
• 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	+	0.9892	98.92%
Caco-2	+	0.5629	56.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6512	65.12%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9727	97.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9210	92.10%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.8628	86.28%
CYP3A4 substrate	+	0.5480	54.80%
CYP2C9 substrate	-	0.6466	64.66%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.9329	93.29%
CYP2C9 inhibition	-	0.8614	86.14%
CYP2C19 inhibition	-	0.9500	95.00%
CYP2D6 inhibition	-	0.9668	96.68%
CYP1A2 inhibition	-	0.6882	68.82%
CYP2C8 inhibition	-	0.9027	90.27%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.7827	78.27%
Skin irritation	+	0.7673	76.73%
Skin corrosion	-	0.9027	90.27%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7693	76.93%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	-	0.6669	66.69%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5616	56.16%
Acute Oral Toxicity (c)	III	0.6033	60.33%
Estrogen receptor binding	+	0.6764	67.64%
Androgen receptor binding	-	0.5837	58.37%
Thyroid receptor binding	-	0.5530	55.30%
Glucocorticoid receptor binding	-	0.4767	47.67%
Aromatase binding	-	0.7364	73.64%
PPAR gamma	-	0.7679	76.79%
Honey bee toxicity	-	0.8939	89.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9565	95.65%

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	95.52%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.78%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.01%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.59%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.42%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.33%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.08%	93.00%

Plants that contains it

• Ardisia gigantifolia
• Juniperus osteosperma

Cross-Links

• PubChem: 163047268
• LOTUS: LTS0219787
• wikiData: Q105216293