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Neocopiamycin

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 3feb7cb6-bd47-46ae-8caf-2d41f4646ac9
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17+
InChI Key GZWCSBWYVZFWGF-QVYWFGRKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C53H93N3O17
Molecular Weight 1044.30 g/mol
Exact Mass 1043.65049851 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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89989-28-6
Neocopiamycin
3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
Copiamycin, 54-demethyl-
N-demethylcopiamycin

2D Structure

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2D Structure of Neocopiamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7772 77.72%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5999 59.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7936 79.36%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9320 93.20%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8409 84.09%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.9252 92.52%
CYP2C9 inhibition - 0.8645 86.45%
CYP2C19 inhibition - 0.8349 83.49%
CYP2D6 inhibition - 0.9000 90.00%
CYP1A2 inhibition - 0.8329 83.29%
CYP2C8 inhibition + 0.7598 75.98%
CYP inhibitory promiscuity - 0.9944 99.44%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6012 60.12%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.7328 73.28%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7821 78.21%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8194 81.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8569 85.69%
Acute Oral Toxicity (c) III 0.5769 57.69%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.6425 64.25%
Thyroid receptor binding + 0.6137 61.37%
Glucocorticoid receptor binding + 0.7833 78.33%
Aromatase binding + 0.5708 57.08%
PPAR gamma + 0.8188 81.88%
Honey bee toxicity - 0.6867 68.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7746 77.46%

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 99.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.13% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.89% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.36% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.66% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.08% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.83% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.14% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.97% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.33% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.24% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.12% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.68% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.66% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.23% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.05% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.55% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.49% 90.71%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.46% 87.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.17% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.08% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.67% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.93% 96.90%
CHEMBL299 P17252 Protein kinase C alpha 81.46% 98.03%
CHEMBL3820 P35557 Hexokinase type IV 80.80% 91.96%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.65% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.59% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.56% 89.50%
CHEMBL230 P35354 Cyclooxygenase-2 80.21% 89.63%

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 6440918
LOTUS LTS0217615
wikiData Q105024679