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

Details

• Internal ID: 55db6f68-2d8b-4172-ac17-d013daffdfe9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (1S,2R,5S,7R)-6,6-dimethyltricyclo[5.3.1.01,5]undec-9-ene-2,10-dicarbaldehyde
• SMILES (Canonical): CC1(C2CCC(C23CC1CC=C3C=O)C=O)C
• SMILES (Isomeric): CC1([C@@H]2CC[C@H]([C@]23C[C@H]1CC=C3C=O)C=O)C
• InChI: InChI=1S/C15H20O2/c1-14(2)10-3-4-11(8-16)15(7-10)12(9-17)5-6-13(14)15/h4,8-10,12-13H,3,5-7H2,1-2H3/t10-,12+,13+,15-/m1/s1
• InChI Key: XQWUAEQYVUOQOR-GVUJHPQVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.77
• 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	+	0.9958	99.58%
Caco-2	+	0.6869	68.69%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.4533	45.33%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8221	82.21%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	+	0.5355	53.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8606	86.06%
CYP3A4 inhibition	-	0.9463	94.63%
CYP2C9 inhibition	-	0.8021	80.21%
CYP2C19 inhibition	-	0.7537	75.37%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.7911	79.11%
CYP2C8 inhibition	-	0.8199	81.99%
CYP inhibitory promiscuity	-	0.8151	81.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6004	60.04%
Eye corrosion	-	0.8839	88.39%
Eye irritation	-	0.6015	60.15%
Skin irritation	+	0.5334	53.34%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4567	45.67%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8542	85.42%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5809	58.09%
Acute Oral Toxicity (c)	III	0.7211	72.11%
Estrogen receptor binding	-	0.6229	62.29%
Androgen receptor binding	-	0.7113	71.13%
Thyroid receptor binding	-	0.6351	63.51%
Glucocorticoid receptor binding	-	0.7588	75.88%
Aromatase binding	-	0.7505	75.05%
PPAR gamma	-	0.8005	80.05%
Honey bee toxicity	-	0.8749	87.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	94.51%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.81%	82.69%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.66%	83.57%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.35%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.96%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.28%	97.14%
CHEMBL1871	P10275	Androgen Receptor	80.20%	96.43%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 101603199
• LOTUS: LTS0213869
• wikiData: Q105340151