Dehydrocineromycin B

Details

• Internal ID: 1983e5ea-b3ee-4667-aa56-700026195b9b
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5R,6E,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
• InChI: InChI=1S/C17H24O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14,20H,5-6H2,1-4H3/b10-8+,11-9+,13-7+/t12-,14+,17+/m0/s1
• InChI Key: RZPYXXIOJYPPLT-LKSZNYMUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	+	0.7666	76.66%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6213	62.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	-	0.5529	55.29%
P-glycoprotein inhibitior	-	0.8914	89.14%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	+	0.5763	57.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9065	90.65%
CYP3A4 inhibition	-	0.8391	83.91%
CYP2C9 inhibition	-	0.9126	91.26%
CYP2C19 inhibition	-	0.9364	93.64%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	+	0.5171	51.71%
CYP2C8 inhibition	-	0.8704	87.04%
CYP inhibitory promiscuity	-	0.9629	96.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9435	94.35%
Skin irritation	+	0.6513	65.13%
Skin corrosion	-	0.8632	86.32%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3844	38.44%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.4749	47.49%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5145	51.45%
Acute Oral Toxicity (c)	III	0.7021	70.21%
Estrogen receptor binding	-	0.4868	48.68%
Androgen receptor binding	-	0.6785	67.85%
Thyroid receptor binding	-	0.7682	76.82%
Glucocorticoid receptor binding	-	0.5414	54.14%
Aromatase binding	-	0.5868	58.68%
PPAR gamma	-	0.6696	66.96%
Honey bee toxicity	-	0.9436	94.36%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9408	94.08%

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	91.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.90%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.70%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.47%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.51%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.57%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10589735
• LOTUS: LTS0269482
• wikiData: Q75057497