CID 139583668

Details

• Internal ID: a25cd392-839a-404a-a5f5-4d1ab7c46cd1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 6-formyl-3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3-carboxylic acid
• SMILES (Canonical): CC1CCC2C13CC(CC3C(=C2)C=O)(C)C(=O)O
• SMILES (Isomeric): CC1CCC2C13CC(CC3C(=C2)C=O)(C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-9-3-4-11-5-10(7-16)12-6-14(2,13(17)18)8-15(9,11)12/h5,7,9,11-12H,3-4,6,8H2,1-2H3,(H,17,18)
• InChI Key: KEBDLINYIUBWLK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7647	76.47%
Blood Brain Barrier	+	0.6605	66.05%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5992	59.92%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.8432	84.32%
OATP1B3 inhibitior	+	0.9000	90.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9681	96.81%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	-	0.7331	73.31%
CYP3A4 substrate	+	0.5068	50.68%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.9046	90.46%
CYP3A4 inhibition	-	0.8970	89.70%
CYP2C9 inhibition	-	0.8366	83.66%
CYP2C19 inhibition	-	0.9004	90.04%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.7731	77.31%
CYP2C8 inhibition	-	0.9026	90.26%
CYP inhibitory promiscuity	-	0.9734	97.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5593	55.93%
Eye corrosion	-	0.9085	90.85%
Eye irritation	-	0.7907	79.07%
Skin irritation	-	0.5231	52.31%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4876	48.76%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	+	0.7485	74.85%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6098	60.98%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5398	53.98%
Acute Oral Toxicity (c)	III	0.6999	69.99%
Estrogen receptor binding	-	0.7713	77.13%
Androgen receptor binding	-	0.6146	61.46%
Thyroid receptor binding	-	0.5965	59.65%
Glucocorticoid receptor binding	-	0.6053	60.53%
Aromatase binding	-	0.7826	78.26%
PPAR gamma	-	0.6676	66.76%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	94.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.10%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.34%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.13%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.49%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.48%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.54%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583668
• LOTUS: LTS0018659
• wikiData: Q75065256