6'-Dehydromarmin

Details

• Internal ID: a166e9ad-2d85-4de4-9dfb-7219718978db
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-(7-hydroxy-3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
• InChI: InChI=1S/C19H22O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,22H,4,8,11H2,1-3H3
• InChI Key: YSRYKTUWDVLRLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	+	0.5896	58.96%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8582	85.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8539	85.39%
OATP1B3 inhibitior	-	0.2854	28.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5891	58.91%
BSEP inhibitior	+	0.9271	92.71%
P-glycoprotein inhibitior	-	0.5756	57.56%
P-glycoprotein substrate	-	0.8625	86.25%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8369	83.69%
CYP3A4 inhibition	-	0.7795	77.95%
CYP2C9 inhibition	+	0.6006	60.06%
CYP2C19 inhibition	+	0.6657	66.57%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	+	0.7458	74.58%
CYP2C8 inhibition	-	0.5952	59.52%
CYP inhibitory promiscuity	-	0.7662	76.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6757	67.57%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9328	93.28%
Skin irritation	-	0.7555	75.55%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8469	84.69%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5833	58.33%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.5312	53.12%
Estrogen receptor binding	+	0.8705	87.05%
Androgen receptor binding	+	0.7975	79.75%
Thyroid receptor binding	+	0.6247	62.47%
Glucocorticoid receptor binding	+	0.7708	77.08%
Aromatase binding	+	0.8159	81.59%
PPAR gamma	+	0.8010	80.10%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3242	O43570	Carbonic anhydrase XII	700 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.31%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.82%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	95.58%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.86%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.98%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.29%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.33%	96.09%

Plants that contains it

• Geijera parviflora

Cross-Links

• PubChem: 323703
• LOTUS: LTS0108555
• wikiData: Q105360604