Natural Product: ENC004417

NPs Basic Information

Download MOL File
Name
Streptomethiocin B
Molecular Formula C20H22N4O8S2
IUPAC Name*
(2R)-3-[[(2R)-2-carboxy-2-[(3-hydroxypyridine-2-carbonyl)amino]propyl]disulfanyl]-2-[(3-hydroxypyridine-2-carbonyl)amino]-2-methylpropanoic acid
SMILES
C[C@](CSSC[C@@](C)(C(=O)O)NC(=O)C1=C(C=CC=N1)O)(C(=O)O)NC(=O)C2=C(C=CC=N2)O
InChI
InChI=1S/C20H22N4O8S2/c1-19(17(29)30,23-15(27)13-11(25)5-3-7-21-13)9-33-34-10-20(2,18(31)32)24-16(28)14-12(26)6-4-8-22-14/h3-8,25-26H,9-10H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t19-,20-/m0/s1
InChIKey
ZCTPMLZHDHDIAO-PMACEKPBSA-N
Synonyms
Streptomethiocin B
CAS NA
PubChem CID 156582645
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: N-acyl-alpha amino acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 510.5 ALogp: 1.4
HBD: 6 HBA: 12
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 250.0 Aromatic Rings: 2
Heavy Atoms: 34 QED Weighted: 0.189

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.157 MDCK Permeability: 0.00000469
Pgp-inhibitor: 0 Pgp-substrate: 0.165
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.07
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 75.81%
Volume Distribution (VD): 0.171 Fu: 38.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.052
CYP2C19-inhibitor: 0.015 CYP2C19-substrate: 0.036
CYP2C9-inhibitor: 0.09 CYP2C9-substrate: 0.71
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.082
CYP3A4-inhibitor: 0.042 CYP3A4-substrate: 0.017

ADMET: Excretion

Clearance (CL): 1.325 Half-life (T1/2): 0.869

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.183
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.119 Carcinogencity: 0.051
Eye Corrosion: 0.003 Eye Irritation: 0.059
Respiratory Toxicity: 0.047
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC004416 0.663 D0P7JZ 0.252
ENC004414 0.325 D0A6KR 0.242
ENC002976 0.273 D0SH3I 0.232
ENC003644 0.270 D05ZGQ 0.230
ENC002362 0.254 D00WCX 0.229
ENC003620 0.252 D0Q9JT 0.228
ENC005677 0.248 D05QHL 0.228
ENC004263 0.247 D0I1FQ 0.226
ENC004239 0.246 D00KRE 0.226
ENC004765 0.244 D0BA6T 0.224
*Note: the compound similarity was calculated by RDKIT.