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Mccrearamycin 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 64c408c2-f0b9-43aa-91fb-c5aa83db5a00
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name [(1R,4E,6Z,8S,9S,10E,12S,13R,14S,16R,20R)-20-[(2R)-2-acetamido-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]sulfanyl-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,21-dioxo-2-azabicyclo[16.2.1]henicosa-4,6,10,18-tetraen-9-yl] carbamate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2C(=O)C(=C(C2(O)SCC(C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O)NC(=O)C)OC)C1)C)OC)OC(=O)N)C)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)N[C@@H]2C(=O)C(=C([C@]2(O)SC[C@@H](C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O)NC(=O)C)OC)C1)/C)OC)OC(=O)N)\C)C)O)OC
InChI InChI=1S/C45H70N4O21S/c1-17-12-22-29(53)39(49-41(61)18(2)10-9-11-24(65-6)37(70-44(46)63)20(4)14-19(3)28(52)25(13-17)66-7)45(64,40(22)67-8)71-16-23(47-21(5)51)42(62)48-27-31(55)30(54)26(15-50)68-43(27)69-38-35(59)33(57)32(56)34(58)36(38)60/h9-11,14,17,19,23-28,30-39,43,50,52,54-60,64H,12-13,15-16H2,1-8H3,(H2,46,63)(H,47,51)(H,48,62)(H,49,61)/b11-9-,18-10+,20-14+/t17-,19+,23+,24+,25+,26-,27-,28-,30-,31-,32?,33-,34+,35-,36-,37+,38?,39-,43-,45-/m1/s1
InChI Key ZHMUQNWJVCNYJH-HANMJCAGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H70N4O21S
Molecular Weight 1035.10 g/mol
Exact Mass 1034.42532643 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -4.62
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mccrearamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7118 71.18%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.4321 43.21%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.8148 81.48%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8176 81.76%
P-glycoprotein inhibitior + 0.7415 74.15%
P-glycoprotein substrate + 0.8693 86.93%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.8007 80.07%
CYP2C9 inhibition - 0.7992 79.92%
CYP2C19 inhibition - 0.7491 74.91%
CYP2D6 inhibition - 0.8875 88.75%
CYP1A2 inhibition - 0.7900 79.00%
CYP2C8 inhibition + 0.7676 76.76%
CYP inhibitory promiscuity - 0.8620 86.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4825 48.25%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7244 72.44%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5452 54.52%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5898 58.98%
Acute Oral Toxicity (c) III 0.5793 57.93%
Estrogen receptor binding + 0.8123 81.23%
Androgen receptor binding + 0.7254 72.54%
Thyroid receptor binding + 0.6362 63.62%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.6231 62.31%
PPAR gamma + 0.8165 81.65%
Honey bee toxicity - 0.6018 60.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7407 74.07%

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 99.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.65% 85.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.79% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.48% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 89.45% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.19% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.93% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.91% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.58% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.54% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.46% 96.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.98% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.49% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.22% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.75% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.68% 97.21%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.13% 95.48%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.54% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.32% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.31% 88.42%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.13% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.95% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.52% 92.50%
CHEMBL5028 O14672 ADAM10 82.46% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.46% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.44% 93.04%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.33% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.74% 91.07%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.29% 94.97%
CHEMBL221 P23219 Cyclooxygenase-1 80.21% 90.17%

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 139591500
LOTUS LTS0011995
wikiData Q105375863