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Ohmyungsamycin 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 69e91cc8-855a-4387-97e0-e29b039c67d4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95)/t45-,46-,50+,51+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
InChI Key ZPVRUILMJQYFOY-RBUFGWINSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C76H121N13O16
Molecular Weight 1472.90 g/mol
Exact Mass 1471.90542482 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 20

Synonyms

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CHEMBL5080387

2D Structure

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2D Structure of Ohmyungsamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6497 64.97%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.3394 33.94%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8093 80.93%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior + 0.5101 51.01%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9712 97.12%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8458 84.58%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.6905 69.05%
CYP3A4 inhibition - 0.6255 62.55%
CYP2C9 inhibition - 0.8412 84.12%
CYP2C19 inhibition - 0.7713 77.13%
CYP2D6 inhibition - 0.8449 84.49%
CYP1A2 inhibition - 0.7980 79.80%
CYP2C8 inhibition + 0.7358 73.58%
CYP inhibitory promiscuity - 0.5493 54.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5941 59.41%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7931 79.31%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7340 73.40%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5808 58.08%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8651 86.51%
Acute Oral Toxicity (c) III 0.6320 63.20%
Estrogen receptor binding + 0.7698 76.98%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding + 0.6490 64.90%
Glucocorticoid receptor binding + 0.7462 74.62%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.6395 63.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9500 95.00%

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 99.65% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.56% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.08% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.68% 93.67%
CHEMBL3837 P07711 Cathepsin L 95.08% 96.61%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 94.28% 89.67%
CHEMBL1949 P62937 Cyclophilin A 94.13% 98.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.42% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.76% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.53% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.15% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.34% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.86% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 90.47% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.43% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.30% 93.56%
CHEMBL5028 O14672 ADAM10 88.11% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.85% 89.44%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.41% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.37% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.40% 92.62%
CHEMBL2535 P11166 Glucose transporter 85.01% 98.75%
CHEMBL4302 P08183 P-glycoprotein 1 84.35% 92.98%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.28% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.85% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.85% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.27% 85.83%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.47% 94.50%

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 73292643
LOTUS LTS0273819
wikiData Q75067602