[6-[(16-Ethenyl-4,5-dihydroxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: ed174c9a-ed60-4438-ac65-2bcd42cc120e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [6-[(16-ethenyl-4,5-dihydroxy-11-oxo-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-15-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C34H37NO13/c1-3-18-20-12-22-19-13-25(38)24(37)11-17(19)8-9-35(22)32(43)21(20)14-46-33(18)48-34-31(42)30(41)29(40)27(47-34)15-45-28(39)7-5-16-4-6-23(36)26(10-16)44-2/h3-7,10-11,13-14,18,20,22,27,29-31,33-34,36-38,40-42H,1,8-9,12,15H2,2H3
• InChI Key: XVRCEVVAQZTBGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₇NO₁₃
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.22649023 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8835	88.35%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6814	68.14%
OATP2B1 inhibitior	-	0.7200	72.00%
OATP1B1 inhibitior	+	0.8399	83.99%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8096	80.96%
P-glycoprotein inhibitior	+	0.6866	68.66%
P-glycoprotein substrate	+	0.6428	64.28%
CYP3A4 substrate	+	0.7223	72.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	-	0.8686	86.86%
CYP2C9 inhibition	-	0.8054	80.54%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.8402	84.02%
CYP1A2 inhibition	-	0.7253	72.53%
CYP2C8 inhibition	+	0.7749	77.49%
CYP inhibitory promiscuity	-	0.9007	90.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4835	48.35%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9174	91.74%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6596	65.96%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8582	85.82%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9402	94.02%
Acute Oral Toxicity (c)	III	0.6240	62.40%
Estrogen receptor binding	+	0.8216	82.16%
Androgen receptor binding	+	0.6913	69.13%
Thyroid receptor binding	-	0.4929	49.29%
Glucocorticoid receptor binding	+	0.6450	64.50%
Aromatase binding	+	0.5363	53.63%
PPAR gamma	+	0.7072	70.72%
Honey bee toxicity	-	0.7201	72.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9357	93.57%

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	99.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.24%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	99.15%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.73%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.11%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.17%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.79%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.54%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.79%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.08%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.18%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.00%	80.78%
CHEMBL1902	P62942	FK506-binding protein 1A	87.30%	97.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.36%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.11%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.50%	86.92%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.53%	98.00%
CHEMBL2056	P21728	Dopamine D1 receptor	82.03%	91.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.56%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.79%	97.25%

Plants that contains it

• Alangium platanifolium

Cross-Links

• PubChem: 162908869
• LOTUS: LTS0096612
• wikiData: Q105343090