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Mba 028-24 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 34cd5f4f-018b-46d9-b568-145437b02f55
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-[[(10Z,12Z,18Z,20Z)-3,7,9,23,25,27,31,33,34,35-decahydroxy-8,10,14,22,26,30-hexamethyl-15-[(E)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H95N3O17/c1-33-18-14-15-22-50(69)75-53(36(4)19-13-11-9-10-12-16-25-59-55(57)58-8)37(5)21-17-20-35(3)52(71)39(7)45(63)28-41(74-51(70)31-49(67)68)26-40(60)27-42-29-47(65)54(72)56(73,76-42)32-48(66)34(2)23-24-43(61)38(6)46(64)30-44(33)62/h9-10,14-15,17-18,20-22,33-34,36-48,52-54,60-66,71-73H,11-13,16,19,23-32H2,1-8H3,(H,67,68)(H3,57,58,59)/b10-9+,18-14-,21-17-,22-15-,35-20-
InChI Key HDOKBFXOVUVKJX-FGMPRJMCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H95N3O17
Molecular Weight 1082.40 g/mol
Exact Mass 1081.66614857 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Mba 028-24 A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7330 73.30%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5557 55.57%
OATP2B1 inhibitior - 0.8666 86.66%
OATP1B1 inhibitior + 0.8034 80.34%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9821 98.21%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.8593 85.93%
CYP3A4 substrate + 0.7427 74.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.9337 93.37%
CYP2C9 inhibition - 0.8198 81.98%
CYP2C19 inhibition - 0.8103 81.03%
CYP2D6 inhibition - 0.8852 88.52%
CYP1A2 inhibition - 0.7953 79.53%
CYP2C8 inhibition + 0.7912 79.12%
CYP inhibitory promiscuity - 0.9902 99.02%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5881 58.81%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7307 73.07%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7799 77.99%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8073 80.73%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8688 86.88%
Acute Oral Toxicity (c) III 0.5712 57.12%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.7904 79.04%
Aromatase binding + 0.5323 53.23%
PPAR gamma + 0.8285 82.85%
Honey bee toxicity - 0.6394 63.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.3898 38.98%

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 99.68% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.44% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.74% 96.47%
CHEMBL2581 P07339 Cathepsin D 95.65% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.50% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 94.06% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.73% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 92.01% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.70% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.66% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.73% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.72% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.52% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.00% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.23% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.14% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.96% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.49% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.48% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.38% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.98% 94.08%
CHEMBL2514 O95665 Neurotensin receptor 2 83.74% 100.00%
CHEMBL5028 O14672 ADAM10 83.11% 97.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.96% 96.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.91% 87.67%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.86% 97.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.70% 86.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.42% 92.32%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.52% 100.00%

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 139583130
LOTUS LTS0008827
wikiData Q75053300