Tremulenedial

Details

• Internal ID: 9921fa97-aa4d-4cc6-bb95-e7c9a270ff2c
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde
• InChI: InChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3/t10-,11+,12-,14-/m0/s1
• InChI Key: PIDWXMMRRLYHKF-OPDFLTKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.02
• 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	+	0.9952	99.52%
Caco-2	+	0.7062	70.62%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4414	44.14%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9460	94.60%
P-glycoprotein inhibitior	-	0.8876	88.76%
P-glycoprotein substrate	-	0.8230	82.30%
CYP3A4 substrate	+	0.5520	55.20%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7806	78.06%
CYP3A4 inhibition	-	0.9006	90.06%
CYP2C9 inhibition	-	0.7431	74.31%
CYP2C19 inhibition	-	0.6699	66.99%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.7167	71.67%
CYP2C8 inhibition	-	0.8814	88.14%
CYP inhibitory promiscuity	-	0.7604	76.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5736	57.36%
Eye corrosion	-	0.9301	93.01%
Eye irritation	-	0.7883	78.83%
Skin irritation	+	0.4909	49.09%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5109	51.09%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.7721	77.21%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5269	52.69%
Acute Oral Toxicity (c)	III	0.7893	78.93%
Estrogen receptor binding	-	0.6517	65.17%
Androgen receptor binding	-	0.5486	54.86%
Thyroid receptor binding	-	0.6203	62.03%
Glucocorticoid receptor binding	-	0.8033	80.33%
Aromatase binding	-	0.8607	86.07%
PPAR gamma	-	0.8439	84.39%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	93.26%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.07%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.51%	97.25%
CHEMBL1871	P10275	Androgen Receptor	81.46%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.79%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10243134
• LOTUS: LTS0001363
• wikiData: Q77573580