Secofuscin

Details

• Internal ID: 9d96f71d-fe1d-42df-aab1-981b48ed0251
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6,8-dihydroxy-1-methyl-5-(3-methylbut-2-enyl)-1H-isochromene-3,7-dione
• SMILES (Canonical): CC1C2=C(C(=O)C(=C(C2=CC(=O)O1)CC=C(C)C)O)O
• SMILES (Isomeric): CC1C2=C(C(=O)C(=C(C2=CC(=O)O1)CC=C(C)C)O)O
• InChI: InChI=1S/C15H16O5/c1-7(2)4-5-9-10-6-11(16)20-8(3)12(10)14(18)15(19)13(9)17/h4,6,8,17-18H,5H2,1-3H3
• InChI Key: MDWHQGHPYFLZAI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9582	95.82%
Caco-2	+	0.5503	55.03%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6727	67.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8747	87.47%
OATP1B3 inhibitior	+	0.9066	90.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8123	81.23%
P-glycoprotein inhibitior	-	0.8816	88.16%
P-glycoprotein substrate	-	0.8597	85.97%
CYP3A4 substrate	-	0.5249	52.49%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.8950	89.50%
CYP2C9 inhibition	-	0.7038	70.38%
CYP2C19 inhibition	-	0.8429	84.29%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	-	0.8409	84.09%
CYP2C8 inhibition	-	0.9554	95.54%
CYP inhibitory promiscuity	-	0.7400	74.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4726	47.26%
Eye corrosion	-	0.9804	98.04%
Eye irritation	+	0.7585	75.85%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5574	55.74%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7802	78.02%
skin sensitisation	-	0.7495	74.95%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5137	51.37%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	+	0.7252	72.52%
Androgen receptor binding	+	0.5432	54.32%
Thyroid receptor binding	-	0.6353	63.53%
Glucocorticoid receptor binding	+	0.6411	64.11%
Aromatase binding	-	0.6057	60.57%
PPAR gamma	+	0.6158	61.58%
Honey bee toxicity	-	0.7734	77.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9612	96.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.78%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.62%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.99%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.74%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102115562
• LOTUS: LTS0037208
• wikiData: Q105161995