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N'-Methylniphimycin

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 14147235-86d2-4156-8d66-2965be3bb381
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-[[(10Z,12Z,20Z)-15-[(E)-12-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61-9)62-10)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76,78H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H2,61,62,63)/b12-11+,20-16-,21-17-,25-22-
InChI Key VPKNCDAKMALJNH-XZTXNOEUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H105N3O18
Molecular Weight 1156.50 g/mol
Exact Mass 1155.73931351 g/mol
Topological Polar Surface Area (TPSA) 358.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.56
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N'-Methylniphimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8068 80.68%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6450 64.50%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.8014 80.14%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8528 85.28%
CYP3A4 substrate + 0.7460 74.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8801 88.01%
CYP2C9 inhibition - 0.8457 84.57%
CYP2C19 inhibition - 0.8422 84.22%
CYP2D6 inhibition - 0.8850 88.50%
CYP1A2 inhibition - 0.8557 85.57%
CYP2C8 inhibition + 0.8076 80.76%
CYP inhibitory promiscuity - 0.9927 99.27%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6255 62.55%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7368 73.68%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8064 80.64%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8499 84.99%
Acute Oral Toxicity (c) III 0.5611 56.11%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.6929 69.29%
Thyroid receptor binding + 0.6274 62.74%
Glucocorticoid receptor binding + 0.7934 79.34%
Aromatase binding + 0.5287 52.87%
PPAR gamma + 0.8249 82.49%
Honey bee toxicity - 0.6106 61.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3912 39.12%

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 99.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.72% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.77% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.29% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.15% 99.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.88% 94.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.06% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.82% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.40% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.98% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.06% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.30% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.50% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.85% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.19% 95.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.98% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.62% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.59% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.54% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.46% 86.33%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.23% 94.97%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.26% 100.00%
CHEMBL5028 O14672 ADAM10 82.20% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.60% 89.34%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.41% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.23% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.14% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.19% 90.71%

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 139583262
LOTUS LTS0070517
wikiData Q75057932