NPs Basic Information

Name
(3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
Molecular Formula C27H43NO6
IUPAC Name*
(3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
SMILES
CCC[C@@H](C[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C)O
InChI
InChI=1S/C27H43NO6/c1-4-7-22(30)19-24-13-10-20(2)8-5-6-9-26(31)28(3)25(27(32)34-24)18-21-11-14-23(15-12-21)33-17-16-29/h11-12,14-15,20,22,24-25,29-30H,4-10,13,16-19H2,1-3H3/t20-,22+,24+,25+/m1/s1
InChIKey
SDBGPLZSWIQIOV-VQPAQMSKSA-N
Synonyms
Pf 1163a; PF1163A; PF-1163A; (3S,10R,13S)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione; (-)-PF 1163A; (3S,10R,13S)-3-[4-(2-hydroxyethoxy)benzyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione; 258871-59-9; CHEMBL4581359; CHEBI:66740; (?)-PF-1163A; Q27135363; 6-((2S)-2-Hydroxypentyl)(3S,9R)-2-aza-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,9-dimethyl-5-oxacyclotridecane-1,4-dione
CAS NA
PubChem CID 489139
ChEMBL ID CHEMBL4581359
*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: 477.6 ALogp: 4.6
HBD: 2 HBA: 6
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 96.3 Aromatic Rings: 2
Heavy Atoms: 34 QED Weighted: 0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.644 MDCK Permeability: 0.00006750
Pgp-inhibitor: 0.984 Pgp-substrate: 0.953
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.054
30% Bioavailability (F30%): 0.94

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.155 Plasma Protein Binding (PPB): 85.61%
Volume Distribution (VD): 0.741 Fu: 15.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.197
CYP2C19-inhibitor: 0.587 CYP2C19-substrate: 0.688
CYP2C9-inhibitor: 0.748 CYP2C9-substrate: 0.815
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.218
CYP3A4-inhibitor: 0.868 CYP3A4-substrate: 0.363

ADMET: Excretion

Clearance (CL): 11.619 Half-life (T1/2): 0.253

ADMET: Toxicity

hERG Blockers: 0.343 Human Hepatotoxicity (H-HT): 0.862
Drug-inuced Liver Injury (DILI): 0.407 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.955
Skin Sensitization: 0.935 Carcinogencity: 0.514
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.056
*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
ENC001114 0.808 D0A6CQ 0.298
ENC005268 0.528 D03ROX 0.298
ENC005888 0.314 D0BN9X 0.295
ENC004822 0.289 D04QLR 0.289
ENC001970 0.289 D03OFF 0.275
ENC004816 0.288 D02HXS 0.273
ENC002054 0.286 D0B2GI 0.268
ENC003692 0.281 D0V4UF 0.266
ENC002484 0.277 D06XZW 0.266
ENC005257 0.273 D0I2MK 0.265
*Note: the compound similarity was calculated by RDKIT.