Oryzamide A

Details

• Internal ID: b0dcd841-d6d8-4e2e-900e-2ed6cbc0637a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6S,9R,12S,19S)-6-methyl-3,9-bis(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C33H59N5O7/c1-10-11-12-13-14-22(8)26-17-27(39)34-18-28(40)38-29(21(6)7)32(43)36-24(15-19(2)3)31(42)35-23(9)30(41)37-25(16-20(4)5)33(44)45-26/h19-26,29H,10-18H2,1-9H3,(H,34,39)(H,35,42)(H,36,43)(H,37,41)(H,38,40)/t22-,23-,24+,25-,26-,29-/m0/s1
• InChI Key: FUQMTLVDCFTHKB-DRBLLMTBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₉N₅O₇
• Molecular Weight: 637.90 g/mol
• Exact Mass: 637.44144924 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

• CHEMBL3964509

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8974	89.74%
Caco-2	-	0.8199	81.99%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6406	64.06%
OATP2B1 inhibitior	-	0.5750	57.50%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.8961	89.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7350	73.50%
P-glycoprotein inhibitior	+	0.7490	74.90%
P-glycoprotein substrate	+	0.8842	88.42%
CYP3A4 substrate	+	0.6390	63.90%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.8524	85.24%
CYP2C9 inhibition	-	0.9431	94.31%
CYP2C19 inhibition	-	0.9217	92.17%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	-	0.9246	92.46%
CYP2C8 inhibition	-	0.5933	59.33%
CYP inhibitory promiscuity	-	0.9924	99.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6354	63.54%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.8066	80.66%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.7937	79.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5055	50.55%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5608	56.08%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6491	64.91%
Acute Oral Toxicity (c)	III	0.6845	68.45%
Estrogen receptor binding	+	0.7252	72.52%
Androgen receptor binding	+	0.6838	68.38%
Thyroid receptor binding	+	0.5570	55.70%
Glucocorticoid receptor binding	+	0.7182	71.82%
Aromatase binding	+	0.6863	68.63%
PPAR gamma	+	0.6091	60.91%
Honey bee toxicity	-	0.8342	83.42%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6734	67.34%
Fish aquatic toxicity	-	0.3832	38.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.13%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.07%	90.08%
CHEMBL299	P17252	Protein kinase C alpha	94.64%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.34%	93.56%
CHEMBL1949	P62937	Cyclophilin A	92.22%	98.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.81%	90.24%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.90%	91.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.80%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	90.65%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	90.23%	97.79%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.76%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.54%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.19%	93.99%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.02%	97.64%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.96%	89.34%
CHEMBL255	P29275	Adenosine A2b receptor	87.14%	98.59%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.90%	92.12%
CHEMBL1937	Q92769	Histone deacetylase 2	86.62%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.99%	88.56%
CHEMBL3524	P56524	Histone deacetylase 4	85.91%	92.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.57%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.48%	86.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.16%	92.88%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.01%	94.80%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.94%	96.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.81%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.76%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.92%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.49%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.00%	95.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.75%	85.94%
CHEMBL1902	P62942	FK506-binding protein 1A	82.69%	97.05%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.51%	92.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.83%	96.61%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.02%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.00%	99.23%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.10%	88.84%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132992352
• LOTUS: LTS0206947
• wikiData: Q105001948