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Ohmyungsamycin 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 13a6b3ee-09a7-4da0-a7bf-8333b858b409
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILES (Canonical) CC1C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C(C2=CC=CC=C2)O)C(C)C)CC3=CNC4=C3C(=CC=C4)OC)C)C(C)C)C)C(C)C)CC(C)C)C)C(C)C)C(C)O)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)[C@@H](C2=CC=CC=C2)O)C(C)C)CC3=CNC4=C3C(=CC=C4)OC)C)C(C)C)C)C(C)C)CC(C)C)C)C(C)C)[C@@H](C)O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChI InChI=1S/C75H119N13O16/c1-36(2)33-49-64(91)80-57(41(11)12)72(99)87(22)61(43(15)16)74(101)86(21)50(34-47-35-77-48-31-28-32-51(103-24)52(47)48)65(92)78-54(38(5)6)68(95)84-60(63(90)46-29-26-25-27-30-46)69(96)82-58(42(13)14)75(102)104-45(18)59(83-67(94)55(39(7)8)79-66(93)53(76-19)37(3)4)73(100)88(23)62(44(17)89)70(97)81-56(40(9)10)71(98)85(49)20/h25-32,35-45,49-50,53-63,76-77,89-90H,33-34H2,1-24H3,(H,78,92)(H,79,93)(H,80,91)(H,81,97)(H,82,96)(H,83,94)(H,84,95)/t44-,45-,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-/m1/s1
InChI Key LPGQEQIUSHQVNJ-FNWLGHLBSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C75H119N13O16
Molecular Weight 1458.80 g/mol
Exact Mass 1457.88977476 g/mol
Topological Polar Surface Area (TPSA) 389.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 20

Synonyms

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CHEMBL4467358

2D Structure

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2D Structure of Ohmyungsamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5872 58.72%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.3917 39.17%
OATP2B1 inhibitior - 0.7195 71.95%
OATP1B1 inhibitior + 0.8140 81.40%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.6632 66.32%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8362 83.62%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.7223 72.23%
CYP3A4 inhibition - 0.5865 58.65%
CYP2C9 inhibition - 0.8272 82.72%
CYP2C19 inhibition - 0.7414 74.14%
CYP2D6 inhibition - 0.8357 83.57%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition + 0.7607 76.07%
CYP inhibitory promiscuity + 0.5163 51.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5834 58.34%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.7984 79.84%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7211 72.11%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6183 61.83%
skin sensitisation - 0.8971 89.71%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7942 79.42%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.7665 76.65%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding + 0.6560 65.60%
Glucocorticoid receptor binding + 0.7380 73.80%
Aromatase binding + 0.6597 65.97%
PPAR gamma + 0.8075 80.75%
Honey bee toxicity - 0.6498 64.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9608 96.08%

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 99.61% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.56% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.09% 95.56%
CHEMBL4072 P07858 Cathepsin B 94.96% 93.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.42% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.32% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.18% 99.23%
CHEMBL1949 P62937 Cyclophilin A 94.10% 98.57%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.61% 95.56%
CHEMBL2535 P11166 Glucose transporter 92.10% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.86% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.06% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.46% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.69% 89.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.23% 89.67%
CHEMBL5028 O14672 ADAM10 88.11% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.33% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.30% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.17% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 84.11% 92.97%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.09% 90.93%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.99% 85.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.59% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.98% 99.15%
CHEMBL4208 P20618 Proteasome component C5 82.79% 90.00%
CHEMBL4302 P08183 P-glycoprotein 1 82.73% 92.98%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.48% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.34% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.57% 89.44%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.52% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.35% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.20% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.15% 97.14%

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 73292459
LOTUS LTS0141760
wikiData Q77500628