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Octaminomycin 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 dbe3371a-3f08-4982-8386-0ca508df2be1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H76N8O11/c1-10-43(63)57-45-33(8)72-53(71)41-19-15-25-61(41)51(69)42(29-35-20-22-36(62)23-21-35)59(9)50(68)39(27-31(4)5)56-48(66)40-18-14-24-60(40)52(70)44(32(6)7)58-47(65)37(26-30(2)3)54-46(64)38(55-49(45)67)28-34-16-12-11-13-17-34/h11-13,16-17,20-23,30-33,37-42,44-45,62H,10,14-15,18-19,24-29H2,1-9H3,(H,54,64)(H,55,67)(H,56,66)(H,57,63)(H,58,65)/t33-,37-,38+,39+,40+,41+,42+,44+,45+/m1/s1
InChI Key CXOYNCFULZDUCZ-PZZQEIOHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C53H76N8O11
Molecular Weight 1001.20 g/mol
Exact Mass 1000.56335527 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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N-((3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-((4-hydroxyphenyl)methyl)-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo(26.3.0.09,13)hentriacontan-24-yl)propanamide
N-[(3S,6S,9S,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]propanamide
RefChem:167772
CHEMBL4105360
CHEBI:206501

2D Structure

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2D Structure of Octaminomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6127 61.27%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4094 40.94%
OATP2B1 inhibitior - 0.7088 70.88%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.7562 75.62%
P-glycoprotein substrate + 0.8989 89.89%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8077 80.77%
CYP3A4 inhibition - 0.6214 62.14%
CYP2C9 inhibition - 0.8623 86.23%
CYP2C19 inhibition - 0.8512 85.12%
CYP2D6 inhibition - 0.8477 84.77%
CYP1A2 inhibition - 0.9688 96.88%
CYP2C8 inhibition + 0.7270 72.70%
CYP inhibitory promiscuity - 0.9557 95.57%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6088 60.88%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4159 41.59%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5858 58.58%
skin sensitisation - 0.9003 90.03%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7174 71.74%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding + 0.8198 81.98%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.6125 61.25%
Glucocorticoid receptor binding + 0.6732 67.32%
Aromatase binding + 0.5787 57.87%
PPAR gamma + 0.8115 81.15%
Honey bee toxicity - 0.7673 76.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9778 97.78%

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
CHEMBL2581 P07339 Cathepsin D 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.59% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.18% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.33% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.86% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.59% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.20% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.47% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.89% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.50% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.13% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.09% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.96% 97.05%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.86% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.48% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.03% 96.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.68% 85.83%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.68% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.85% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.53% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.26% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 81.21% 92.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.07% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.86% 98.75%

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 132849703
LOTUS LTS0040554
wikiData Q104971966