Colletorin D

Details

• Internal ID: 464a0447-4c91-4e61-9d05-ff8c255b6240
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzaldehyde
• SMILES (Canonical): CC1=CC(=C(C(=C1C=O)O)CC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C=O)O)CC=C(C)C)O
• InChI: InChI=1S/C13H16O3/c1-8(2)4-5-10-12(15)6-9(3)11(7-14)13(10)16/h4,6-7,15-16H,5H2,1-3H3
• InChI Key: ITDNZOGHXSEHSE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL4519650

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7659	76.59%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7984	79.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8300	83.00%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8296	82.96%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6167	61.67%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	+	0.5351	53.51%
CYP2C9 inhibition	+	0.8949	89.49%
CYP2C19 inhibition	+	0.8994	89.94%
CYP2D6 inhibition	-	0.8004	80.04%
CYP1A2 inhibition	+	0.9107	91.07%
CYP2C8 inhibition	-	0.8851	88.51%
CYP inhibitory promiscuity	+	0.8481	84.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7990	79.90%
Carcinogenicity (trinary)	Non-required	0.7450	74.50%
Eye corrosion	-	0.9128	91.28%
Eye irritation	+	0.9136	91.36%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.7695	76.95%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4467	44.67%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.8350	83.50%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7326	73.26%
Acute Oral Toxicity (c)	III	0.7483	74.83%
Estrogen receptor binding	+	0.9233	92.33%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5526	55.26%
Glucocorticoid receptor binding	+	0.7426	74.26%
Aromatase binding	+	0.6217	62.17%
PPAR gamma	+	0.7577	75.77%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.83%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	94.95%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	93.73%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.15%	93.40%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.68%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.61%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13701440
• LOTUS: LTS0265414
• wikiData: Q104169099