Natural Product: ENC002167

NPs Basic Information

Download MOL File
Name
Perinadine A
Molecular Formula C28H37NO7
IUPAC Name*
(6S,7R,9S,10S,14R)-3-hydroxy-4,6,7-trimethyl-13-[(E)-2-methyl-3-oxodec-8-enoyl]-8,15-dioxa-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4-triene-2-carboxylic acid
SMILES
C/C=C/CCCCC(=O)C(C)C(=O)N1CC[C@@H]2[C@H]1OC3=C4[C@H]2O[C@@H]([C@H](C4=C(C(=C3C(=O)O)O)C)C)C
InChI
InChI=1S/C28H37NO7/c1-6-7-8-9-10-11-19(30)15(3)26(32)29-13-12-18-24-21-20(14(2)17(5)35-24)16(4)23(31)22(28(33)34)25(21)36-27(18)29/h6-7,14-15,17-18,24,27,31H,8-13H2,1-5H3,(H,33,34)/b7-6+/t14-,15?,17-,18+,24+,27-/m1/s1
InChIKey
SUQZYGYUFVUJGV-DIPCPZNJSA-N
Synonyms
Perinadine A; (6S,7R,9S,10S,14R)-3-Hydroxy-4,6,7-trimethyl-13-[(E)-2-methyl-3-oxodec-8-enoyl]-8,15-dioxa-13-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4-triene-2-carboxylic acid
CAS NA
PubChem CID 11598520
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Salicylic acid and deriva

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: 499.6 ALogp: 4.9
HBD: 2 HBA: 7
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.285

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.385 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.472 Pgp-substrate: 0.388
Human Intestinal Absorption (HIA): 0.031 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.055 Plasma Protein Binding (PPB): 99.90%
Volume Distribution (VD): 0.527 Fu: 1.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.497
CYP2C9-inhibitor: 0.226 CYP2C9-substrate: 0.863
CYP2D6-inhibitor: 0.035 CYP2D6-substrate: 0.133
CYP3A4-inhibitor: 0.382 CYP3A4-substrate: 0.157

ADMET: Excretion

Clearance (CL): 1.393 Half-life (T1/2): 0.431

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.734
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.8 Maximum Recommended Daily Dose: 0.275
Skin Sensitization: 0.11 Carcinogencity: 0.356
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.06
*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
ENC005202 0.403 D0O5FY 0.219
ENC000945 0.313 D0WY9N 0.208
ENC006017 0.282 D0H2YX 0.207
ENC005296 0.282 D0Q1MS 0.205
ENC002792 0.263 D03JSJ 0.205
ENC006018 0.263 D07UWV 0.205
ENC004086 0.253 D0U5CE 0.205
ENC003668 0.252 D03LGG 0.205
ENC006016 0.248 D07IPB 0.204
ENC001023 0.245 D04FBR 0.201
*Note: the compound similarity was calculated by RDKIT.