Natural Product: ENC005288

NPs Basic Information

Download MOL File
Name
16-hydroxy-virginiamycin M1
Molecular Formula C28H37N3O7
IUPAC Name*
21,23-dihydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14-trione
SMILES
CC1=CC(O)CC(O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
InChI
InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-21,26,32-33H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,26-/m1/s1
InChIKey
POYSSLVLYAFLLJ-SOXVDNTRSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolide lactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolide lactams

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: 527.62 ALogp: 2.5
HBD: 3 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 142.2 Aromatic Rings: 3
Heavy Atoms: 38 QED Weighted: 0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.206 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0 Pgp-substrate: 0.683
Human Intestinal Absorption (HIA): 0.537 20% Bioavailability (F20%): 0.19
30% Bioavailability (F30%): 0.496

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.699 Plasma Protein Binding (PPB): 68.04%
Volume Distribution (VD): 1.273 Fu: 21.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.06
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.191 CYP2C9-substrate: 0.12
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.37 CYP3A4-substrate: 0.363

ADMET: Excretion

Clearance (CL): 7.087 Half-life (T1/2): 0.856

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.379
Drug-inuced Liver Injury (DILI): 0.37 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.137 Maximum Recommended Daily Dose: 0.957
Skin Sensitization: 0.194 Carcinogencity: 0.918
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.852
*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
ENC003558 0.826 D05AFC 0.532
ENC005287 0.825 D05MNW 0.345
ENC002429 0.641 D07XGH 0.345
ENC005087 0.288 D06WTZ 0.233
ENC003855 0.256 D0L7LC 0.223
ENC002049 0.252 D00TLP 0.220
ENC003672 0.248 D03LJR 0.216
ENC002121 0.246 D0H0ND 0.214
ENC000662 0.245 D09NNH 0.214
ENC001855 0.245 D06YFA 0.211
*Note: the compound similarity was calculated by RDKIT.