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Dolyemycin 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 a67aa8b1-330f-4f7e-9b7d-abe51a673b8a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]-2-pyridinyl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H92N14O19/c1-9-17-41-20-15-30-74-47(41)28-29-53(88)82-56-39(6)77-69(101)57(60(92)38(4)5)84-65(97)49(32-37(2)3)81-71(103)72(104)86-66(98)50(33-44-35-75-48-22-14-13-21-46(44)48)80-70(102)58(61(93)43-24-26-45(106-8)27-25-43)85-67(99)52-23-16-31-87(52)73(105)59(62(94)42-18-11-10-12-19-42)83-54(89)36-76-64(96)51(34-55(90)91)79-63(95)40(7)78-68(56)100/h9-15,17-22,24-30,35,37-40,49-52,56-62,72,75,92-94,104H,16,23,31-34,36H2,1-8H3,(H,76,96)(H,77,101)(H,78,100)(H,79,95)(H,80,102)(H,81,103)(H,82,88)(H,83,89)(H,84,97)(H,85,99)(H,86,98)(H,90,91)/b17-9-,29-28+/t39-,40+,49-,50-,51+,52+,56+,57-,58+,59+,60+,61+,62+,72+/m1/s1
InChI Key JBGYBEWLQXNGAT-WWERJTNOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C73H92N14O19
Molecular Weight 1469.60 g/mol
Exact Mass 1468.66631676 g/mol
Topological Polar Surface Area (TPSA) 497.00 Ų
XlogP 2.70
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 19
H-Bond Donor 17
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dolyemycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6494 64.94%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.5166 51.66%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9463 94.63%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8744 87.44%
CYP3A4 substrate + 0.7572 75.72%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8582 85.82%
CYP3A4 inhibition - 0.8382 83.82%
CYP2C9 inhibition - 0.8037 80.37%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.8858 88.58%
CYP1A2 inhibition - 0.8615 86.15%
CYP2C8 inhibition + 0.8420 84.20%
CYP inhibitory promiscuity - 0.7276 72.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5848 58.48%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7065 70.65%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8856 88.56%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8338 83.38%
Acute Oral Toxicity (c) III 0.6409 64.09%
Estrogen receptor binding + 0.6650 66.50%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding + 0.7132 71.32%
Glucocorticoid receptor binding + 0.7746 77.46%
Aromatase binding + 0.7187 71.87%
PPAR gamma + 0.7881 78.81%
Honey bee toxicity - 0.6295 62.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8785 87.85%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.97% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 98.66% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.57% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.95% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.67% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.66% 90.17%
CHEMBL2535 P11166 Glucose transporter 95.58% 98.75%
CHEMBL4208 P20618 Proteasome component C5 94.91% 90.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.69% 96.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.96% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.81% 99.23%
CHEMBL4073 P09237 Matrix metalloproteinase 7 90.68% 97.56%
CHEMBL2443 P49862 Kallikrein 7 90.66% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.55% 94.45%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.92% 92.12%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.86% 99.15%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.49% 94.66%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.27% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.19% 99.17%
CHEMBL1902 P62942 FK506-binding protein 1A 87.30% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.29% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.00% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.95% 95.89%
CHEMBL228 P31645 Serotonin transporter 86.50% 95.51%
CHEMBL1907 P15144 Aminopeptidase N 86.28% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.37% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.18% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.65% 94.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.61% 97.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.18% 94.08%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.95% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.05% 91.03%
CHEMBL4531 P17931 Galectin-3 81.52% 96.90%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.07% 90.08%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.60% 91.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.18% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.03% 95.71%

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 139589572
LOTUS LTS0209355
wikiData Q105124328