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Octaminomycin B

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 228a134a-8f61-43a1-8a27-f88c4949e101
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]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H74N8O11/c1-29(2)25-37-46(64)57-43(31(5)6)51(69)59-23-13-17-40(59)47(65)56-39(26-30(3)4)49(67)58(9)42(28-35-19-21-36(62)22-20-35)50(68)60-24-14-18-41(60)52(70)71-32(7)44(53-33(8)61)48(66)55-38(45(63)54-37)27-34-15-11-10-12-16-34/h10-12,15-16,19-22,29-32,37-44,62H,13-14,17-18,23-28H2,1-9H3,(H,53,61)(H,54,63)(H,55,66)(H,56,65)(H,57,64)/t32-,37-,38+,39+,40+,41+,42+,43+,44+/m1/s1
InChI Key QNCHOWGBHYLWIC-QKHVFFOHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C52H74N8O11
Molecular Weight 987.20 g/mol
Exact Mass 986.54770521 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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CHEMBL4088993

2D Structure

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2D Structure of Octaminomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5992 59.92%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4174 41.74%
OATP2B1 inhibitior - 0.7077 70.77%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9126 91.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9262 92.62%
P-glycoprotein inhibitior + 0.7578 75.78%
P-glycoprotein substrate + 0.9091 90.91%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8077 80.77%
CYP3A4 inhibition - 0.6246 62.46%
CYP2C9 inhibition - 0.8087 80.87%
CYP2C19 inhibition - 0.8494 84.94%
CYP2D6 inhibition - 0.8460 84.60%
CYP1A2 inhibition - 0.9672 96.72%
CYP2C8 inhibition + 0.6664 66.64%
CYP inhibitory promiscuity - 0.9465 94.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6216 62.16%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4255 42.55%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5733 57.33%
skin sensitisation - 0.8994 89.94%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6359 63.59%
Acute Oral Toxicity (c) III 0.6623 66.23%
Estrogen receptor binding + 0.8095 80.95%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.5972 59.72%
Glucocorticoid receptor binding + 0.6768 67.68%
Aromatase binding + 0.5759 57.59%
PPAR gamma + 0.8081 80.81%
Honey bee toxicity - 0.7615 76.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9830 98.30%

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 99.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.47% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.04% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.42% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.84% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.79% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 91.01% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.60% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.42% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.31% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.91% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.08% 89.67%
CHEMBL1902 P62942 FK506-binding protein 1A 84.84% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.20% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.15% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.13% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.61% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.79% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.41% 93.03%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.40% 85.83%
CHEMBL4531 P17931 Galectin-3 81.32% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.60% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.16% 96.31%

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 132849704
LOTUS LTS0103326
wikiData Q105224327