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Amycolamycin A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 40bea715-cda7-4c34-80eb-cfa9aba50cac
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name N-[(3S,4S,5S,6R)-6-[[(2S,4R,7R,16R)-25-chloro-7,16-dihydroxy-10,11-dimethoxy-6-oxo-3,5,13-trioxahexacyclo[18.3.1.18,12.02,4.014,21.015,19]pentacosa-1(24),8,10,12(25),18,20,22-heptaen-15-yl]oxy]-4,5-dihydroxy-4-methyloxan-3-yl]-2-hydroxy-3,6-dimethylbenzamide
SMILES (Canonical) CC1=C(C(=C(C=C1)C)O)C(=O)NC2COC(C(C2(C)O)O)OC34C(CC=C3C5=C6C4OC7=C(C(=CC(=C7OC)OC)C(C(=O)OC8C(O8)C(=C5)C=C6)O)Cl)O
SMILES (Isomeric) CC1=C(C(=C(C=C1)C)O)C(=O)N[C@H]2CO[C@@H]([C@H]([C@@]2(C)O)O)OC34[C@@H](CC=C3C5=C6C4OC7=C(C(=CC(=C7OC)OC)[C@H](C(=O)O[C@@H]8[C@@H](O8)C(=C5)C=C6)O)Cl)O
InChI InChI=1S/C39H40ClNO14/c1-15-6-7-16(2)27(43)25(15)34(46)41-23-14-51-37(32(45)38(23,3)48)55-39-21(10-11-24(39)42)19-12-17-8-9-18(19)33(39)52-31-26(40)20(13-22(49-4)30(31)50-5)28(44)35(47)54-36-29(17)53-36/h6-10,12-13,23-24,28-29,32-33,36-37,42-45,48H,11,14H2,1-5H3,(H,41,46)/t23-,24+,28+,29-,32+,33?,36+,37+,38-,39?/m0/s1
InChI Key QEELWEJRXMVOPO-GJDUYNMTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H40ClNO14
Molecular Weight 782.20 g/mol
Exact Mass 781.2137326 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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N-[(3S,4S,5S,6R)-6-[[(2S,4R,7R,16R)-25-chloro-7,16-dihydroxy-10,11-dimethoxy-6-oxo-3,5,13-trioxahexacyclo[18.3.1.18,12.02,4.014,21.015,19]pentacosa-1(24),8,10,12(25),18,20,22-heptaen-15-yl]oxy]-4,5-dihydroxy-4-methyloxan-3-yl]-2-hydroxy-3,6-dimethylbenzamide
N-((3S,4S,5S,6R)-6-(((2S,4R,7R,16R)-25-chloro-7,16-dihydroxy-10,11-dimethoxy-6-oxo-3,5,13-trioxahexacyclo(18.3.1.1,.0,.0,.0,)pentacosa-1(24),8,10,12(25),18,20,22-heptaen-15-yl)oxy)-4,5-dihydroxy-4-methyloxan-3-yl)-2-hydroxy-3,6-dimethylbenzene-1-carboximidate
N-((3S,4S,5S,6R)-6-(((2S,4R,7R,16R)-25-chloro-7,16-dihydroxy-10,11-dimethoxy-6-oxo-3,5,13-trioxahexacyclo(18.3.1.18,12.02,4.014,21.015,19)pentacosa-1(24),8,10,12(25),18,20,22-heptaen-15-yl)oxy)-4,5-dihydroxy-4-methyloxan-3-yl)-2-hydroxy-3,6-dimethylbenzamide
N-[(3S,4S,5S,6R)-6-{[(2S,4R,7R,16R)-25-chloro-7,16-dihydroxy-10,11-dimethoxy-6-oxo-3,5,13-trioxahexacyclo[18.3.1.1,.0,.0,.0,]pentacosa-1(24),8,10,12(25),18,20,22-heptaen-15-yl]oxy}-4,5-dihydroxy-4-methyloxan-3-yl]-2-hydroxy-3,6-dimethylbenzene-1-carboximidate
RefChem:112382
SCHEMBL29414397
CHEBI:216812

2D Structure

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2D Structure of Amycolamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8945 89.45%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4251 42.51%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.8101 81.01%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9616 96.16%
P-glycoprotein inhibitior + 0.7404 74.04%
P-glycoprotein substrate + 0.7667 76.67%
CYP3A4 substrate + 0.7671 76.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8607 86.07%
CYP3A4 inhibition - 0.8997 89.97%
CYP2C9 inhibition - 0.7203 72.03%
CYP2C19 inhibition - 0.7204 72.04%
CYP2D6 inhibition - 0.8911 89.11%
CYP1A2 inhibition - 0.7847 78.47%
CYP2C8 inhibition + 0.8453 84.53%
CYP inhibitory promiscuity - 0.6478 64.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Danger 0.4806 48.06%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.7619 76.19%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6449 64.49%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6480 64.80%
skin sensitisation - 0.8323 83.23%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8321 83.21%
Acute Oral Toxicity (c) III 0.5463 54.63%
Estrogen receptor binding + 0.8460 84.60%
Androgen receptor binding + 0.7653 76.53%
Thyroid receptor binding + 0.6072 60.72%
Glucocorticoid receptor binding + 0.7885 78.85%
Aromatase binding + 0.7009 70.09%
PPAR gamma + 0.8008 80.08%
Honey bee toxicity - 0.6522 65.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9661 96.61%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.17% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.47% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.00% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.88% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.29% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.24% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.09% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.36% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.19% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.60% 97.14%
CHEMBL2581 P07339 Cathepsin D 89.39% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL5028 O14672 ADAM10 88.04% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.53% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 86.99% 92.98%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.69% 99.15%
CHEMBL4208 P20618 Proteasome component C5 86.26% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.16% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.14% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.71% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.40% 92.62%
CHEMBL2535 P11166 Glucose transporter 85.17% 98.75%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.21% 97.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.17% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.67% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.60% 99.17%
CHEMBL4530 P00488 Coagulation factor XIII 83.16% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.11% 89.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.87% 82.38%
CHEMBL340 P08684 Cytochrome P450 3A4 82.49% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.44% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.10% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.07% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.65% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.96% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.12% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139591112
LOTUS LTS0014099
wikiData Q105219147