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Zelkovamycin

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 68d13aa8-d3de-4da2-9c97-326c444e6774
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45N9O9S/c1-8-22-30(49)41-23(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-29-21(20)11-10-12-26(29)54-7)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-22/h9-12,14,17-18,22,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b23-9-
InChI Key VYMRECQGDKKGCJ-AQHIEDMUSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45N9O9S
Molecular Weight 779.90 g/mol
Exact Mass 779.30609522 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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221197-33-7
(12Z,16Z)-7-acetyl-13-ethyl-16-ethylidene-4-((7-methoxy-1H-indol-3-yl)methyl)-7,18,22-trimethyl-3,6,9,12,15,18,21-heptaaza-1(2,4)-thiazolacyclodocosaphane-2,5,8,11,14,17,20-heptaone
Zelcovamycin
AKOS040756375
(16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone

2D Structure

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2D Structure of Zelkovamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9319 93.19%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4448 44.48%
OATP2B1 inhibitior + 0.7056 70.56%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8948 89.48%
P-glycoprotein inhibitior + 0.7860 78.60%
P-glycoprotein substrate + 0.8355 83.55%
CYP3A4 substrate + 0.7450 74.50%
CYP2C9 substrate - 0.6019 60.19%
CYP2D6 substrate - 0.8582 85.82%
CYP3A4 inhibition + 0.5151 51.51%
CYP2C9 inhibition - 0.6994 69.94%
CYP2C19 inhibition - 0.6349 63.49%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.7514 75.14%
CYP2C8 inhibition + 0.8225 82.25%
CYP inhibitory promiscuity - 0.5788 57.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5351 53.51%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7146 71.46%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8436 84.36%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6369 63.69%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.7951 79.51%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6353 63.53%
Glucocorticoid receptor binding + 0.6494 64.94%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.7441 74.41%
Honey bee toxicity - 0.6593 65.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9034 90.34%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.44% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.02% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 96.98% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.75% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.00% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.92% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.70% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.00% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 93.98% 96.39%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.97% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.90% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.47% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.40% 92.62%
CHEMBL2535 P11166 Glucose transporter 93.16% 98.75%
CHEMBL325 Q13547 Histone deacetylase 1 93.16% 95.92%
CHEMBL2581 P07339 Cathepsin D 92.64% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.52% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 89.33% 98.59%
CHEMBL2443 P49862 Kallikrein 7 88.92% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.62% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.30% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.92% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.11% 88.56%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 85.74% 95.71%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 85.49% 96.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.47% 96.90%
CHEMBL1255126 O15151 Protein Mdm4 85.34% 90.20%
CHEMBL1829 O15379 Histone deacetylase 3 84.36% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 83.39% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.50% 89.62%

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 10395445
LOTUS LTS0251946
wikiData Q77504658