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Methyl-balhimycin

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 bf8ed8c6-e7d1-407c-8f46-a8dee63d0542
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,2R,18R,19R,25R,28R,40R)-2-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILES (Canonical) CC1C(=O)C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C(C=C1)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)N(C)C)O)Cl)O)C(=O)O)(C)N
SMILES (Isomeric) C[C@H]1C(=O)[C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)N(C)C)O)Cl)O)C(=O)O)(C)N
InChI InChI=1S/C67H75Cl2N9O24/c1-24(2)13-36(78(5)6)60(90)76-50-52(84)27-8-11-39(33(68)15-27)98-41-17-29-18-42(57(41)102-66-55(87)54(86)53(85)43(23-79)100-66)99-40-12-9-28(16-34(40)69)56(101-45-22-67(4,71)58(88)25(3)97-45)51-64(94)75-49(65(95)96)32-19-30(80)20-38(82)46(32)31-14-26(7-10-37(31)81)47(61(91)77-51)74-62(92)48(29)73-59(89)35(21-44(70)83)72-63(50)93/h7-12,14-20,24-25,35-36,43,45,47-56,66,79-82,84-87H,13,21-23,71H2,1-6H3,(H2,70,83)(H,72,93)(H,73,89)(H,74,92)(H,75,94)(H,76,90)(H,77,91)(H,95,96)/t25-,35?,36+,43+,45-,47+,48+,49+,50+,51-,52+,53+,54-,55+,56+,66-,67-/m0/s1
InChI Key YPJSKHDULIWZOJ-NLQYUEGISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H75Cl2N9O24
Molecular Weight 1461.30 g/mol
Exact Mass 1459.4301997 g/mol
Topological Polar Surface Area (TPSA) 519.00 Ų
XlogP -1.70
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 25
H-Bond Donor 17
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl-balhimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7040 70.40%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.8050 80.50%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9275 92.75%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8410 84.10%
CYP3A4 substrate + 0.7601 76.01%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition - 0.8575 85.75%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8829 88.29%
CYP2D6 inhibition - 0.8760 87.60%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition + 0.8526 85.26%
CYP inhibitory promiscuity - 0.8271 82.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7758 77.58%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7306 73.06%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6269 62.69%
Acute Oral Toxicity (c) III 0.6136 61.36%
Estrogen receptor binding + 0.6636 66.36%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.7594 75.94%
Glucocorticoid receptor binding + 0.8070 80.70%
Aromatase binding + 0.7205 72.05%
PPAR gamma + 0.8178 81.78%
Honey bee toxicity - 0.6249 62.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.8577 85.77%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.85% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.72% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.87% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.79% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.45% 96.38%
CHEMBL4208 P20618 Proteasome component C5 94.92% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.98% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 93.49% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.95% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.72% 92.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.56% 94.45%
CHEMBL3837 P07711 Cathepsin L 92.46% 96.61%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.26% 95.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 92.18% 92.32%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.10% 97.31%
CHEMBL236 P41143 Delta opioid receptor 91.82% 99.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.15% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.91% 96.47%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.79% 96.37%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.47% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.53% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.15% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.56% 91.19%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 87.11% 97.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.51% 85.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.32% 89.67%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.42% 95.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.18% 95.78%
CHEMBL2514 O95665 Neurotensin receptor 2 84.97% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.92% 85.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 84.18% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.89% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.33% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.94% 89.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.96% 90.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.81% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.11% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16157230
LOTUS LTS0053272
wikiData Q75070050