Natural Product: ENC001114

NPs Basic Information

Download MOL File
Name
(3S,10R,13R)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
Molecular Formula C27H43NO5
IUPAC Name*
(3S,10R,13R)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
SMILES
CCCCC[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C
InChI
InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3/t21-,24-,25+/m1/s1
InChIKey
PCRJJAXIHTZHNU-SDUSCBPUSA-N
Synonyms
Pf 1163b; PF-1163B; 258871-60-2; (3S,10R,13R)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione; PF1163B; (-)-PF 1163B; (3S,10R,13R)-3-[4-(2-hydroxyethoxy)benzyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione; 3S-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10R-dimethyl-13R-pentyl-1-oxa-4-azacyclotridecane-2,5-dione; CHEMBL4513381; CHEBI:66741; Q27135364; (3S,9R)-2-Aza-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,9-dimethyl-5-oxa-6-pentylcyclotridecane-1,4-dione
CAS NA
PubChem CID 489140
ChEMBL ID CHEMBL4513381
*Note: the IUPAC Name was collected from PubChem.
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: 461.6 ALogp: 6.0
HBD: 1 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 76.1 Aromatic Rings: 2
Heavy Atoms: 33 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.658 MDCK Permeability: 0.00004050
Pgp-inhibitor: 0.978 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.982
30% Bioavailability (F30%): 0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.117 Plasma Protein Binding (PPB): 96.11%
Volume Distribution (VD): 0.601 Fu: 2.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.109 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.714 CYP2C19-substrate: 0.53
CYP2C9-inhibitor: 0.781 CYP2C9-substrate: 0.936
CYP2D6-inhibitor: 0.177 CYP2D6-substrate: 0.298
CYP3A4-inhibitor: 0.873 CYP3A4-substrate: 0.406

ADMET: Excretion

Clearance (CL): 8.829 Half-life (T1/2): 0.194

ADMET: Toxicity

hERG Blockers: 0.375 Human Hepatotoxicity (H-HT): 0.917
Drug-inuced Liver Injury (DILI): 0.858 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.106 Maximum Recommended Daily Dose: 0.892
Skin Sensitization: 0.948 Carcinogencity: 0.168
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.039
*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
ENC001113 0.808 D0BN9X 0.348
ENC005268 0.643 D04QLR 0.316
ENC005888 0.328 D0V4UF 0.303
ENC003186 0.319 D02HXS 0.302
ENC006036 0.319 D03OFF 0.279
ENC001970 0.283 D0B2GI 0.272
ENC004822 0.283 D03VPC 0.272
ENC004816 0.282 D0A6CQ 0.270
ENC003692 0.277 D03ROX 0.270
ENC005257 0.277 D06XZW 0.270
*Note: the compound similarity was calculated by RDKIT.