(1S,5S,7R)-6,6-dimethyltricyclo[5.3.1.01,5]undeca-2,9-diene-2,10-dicarbaldehyde

Details

• Internal ID: b7a551f9-ca48-4039-a3b9-993908bfaeaa
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (1S,5S,7R)-6,6-dimethyltricyclo[5.3.1.01,5]undeca-2,9-diene-2,10-dicarbaldehyde
• SMILES (Canonical): CC1(C2CC=C(C3(C2)C1CC=C3C=O)C=O)C
• SMILES (Isomeric): CC1([C@@H]2CC=C([C@@]3(C2)[C@H]1CC=C3C=O)C=O)C
• InChI: InChI=1S/C15H18O2/c1-14(2)10-3-4-11(8-16)15(7-10)12(9-17)5-6-13(14)15/h4-5,8-10,13H,3,6-7H2,1-2H3/t10-,13+,15-/m1/s1
• InChI Key: OERWDJCNWLSHGW-RIEGTJTDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6650	66.50%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4793	47.93%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8803	88.03%
P-glycoprotein inhibitior	-	0.9297	92.97%
P-glycoprotein substrate	-	0.9226	92.26%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	-	0.8950	89.50%
CYP2C9 inhibition	-	0.7889	78.89%
CYP2C19 inhibition	-	0.7390	73.90%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.8228	82.28%
CYP2C8 inhibition	-	0.8744	87.44%
CYP inhibitory promiscuity	-	0.8015	80.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7548	75.48%
Carcinogenicity (trinary)	Non-required	0.6051	60.51%
Eye corrosion	-	0.8531	85.31%
Eye irritation	-	0.5201	52.01%
Skin irritation	+	0.5856	58.56%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6452	64.52%
Micronuclear	-	0.8377	83.77%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.8385	83.85%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6860	68.60%
Acute Oral Toxicity (c)	III	0.6903	69.03%
Estrogen receptor binding	-	0.6769	67.69%
Androgen receptor binding	-	0.6823	68.23%
Thyroid receptor binding	-	0.5900	59.00%
Glucocorticoid receptor binding	-	0.8494	84.94%
Aromatase binding	-	0.7632	76.32%
PPAR gamma	-	0.6024	60.24%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.77%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.30%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.63%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.24%	82.69%

Plants that contains it

• Moscharia pinnatifida

Cross-Links

• PubChem: 163094777
• LOTUS: LTS0054180
• wikiData: Q105190488