kayeassamin H

Details

• Internal ID: 278fb967-73af-4419-ab84-1c559808714e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 10-butanoyl-11-hydroxy-7-methyl-12-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(13),4,9,11-tetraen-3-one
• InChI: InChI=1S/C21H24O5/c1-5-6-15(22)18-19(24)14(8-7-11(2)3)20-17-13(10-16(23)26-20)9-12(4)25-21(17)18/h7,10,12,24H,5-6,8-9H2,1-4H3
• InChI Key: IREJUXFEISIADM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL523433

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.6685	66.85%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8017	80.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7853	78.53%
OATP1B3 inhibitior	+	0.8713	87.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6712	67.12%
P-glycoprotein inhibitior	-	0.6126	61.26%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5621	56.21%
CYP2C9 substrate	+	0.8398	83.98%
CYP2D6 substrate	-	0.8560	85.60%
CYP3A4 inhibition	-	0.7736	77.36%
CYP2C9 inhibition	+	0.5821	58.21%
CYP2C19 inhibition	-	0.5534	55.34%
CYP2D6 inhibition	-	0.8442	84.42%
CYP1A2 inhibition	-	0.5336	53.36%
CYP2C8 inhibition	-	0.6803	68.03%
CYP inhibitory promiscuity	-	0.6542	65.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.5511	55.11%
Skin irritation	-	0.7318	73.18%
Skin corrosion	-	0.9068	90.68%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7075	70.75%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.7636	76.36%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8875	88.75%
Acute Oral Toxicity (c)	III	0.4582	45.82%
Estrogen receptor binding	+	0.7280	72.80%
Androgen receptor binding	+	0.7410	74.10%
Thyroid receptor binding	-	0.6448	64.48%
Glucocorticoid receptor binding	+	0.8172	81.72%
Aromatase binding	+	0.5718	57.18%
PPAR gamma	+	0.8797	87.97%
Honey bee toxicity	-	0.8356	83.56%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	98.91%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.12%	89.34%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.28%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.27%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.50%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.49%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.89%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.21%	99.23%
CHEMBL217	P14416	Dopamine D2 receptor	87.49%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.25%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.80%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.37%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.96%	100.00%

Plants that contains it

• Kayea assamica

Cross-Links

• PubChem: 44546199
• LOTUS: LTS0120467
• wikiData: Q105118801