Natural Product: ENC003383

NPs Basic Information

Download MOL File
Name
(-)-Notoamide I
Molecular Formula C26H27N3O4
IUPAC Name*
(1S,17R,19R)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-2,24,26-trione
SMILES
CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C(=O)[C@@]56[C@@H](C4(C)C)C[C@]7(CCCN7C5=O)C(=O)N6)C
InChI
InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,27H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,25-,26+/m1/s1
InChIKey
CDJZXTFDGOKTOT-MYFBNQOLSA-N
Synonyms
(-)-Notoamide I; J3.660.056J
CAS NA
PubChem CID 132487494
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Pyrroloquinolines
          • Direct Parent: Pyrroloquinolines

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: 445.5 ALogp: 3.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 91.5 Aromatic Rings: 8
Heavy Atoms: 33 QED Weighted: 0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.059 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.994 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.217 20% Bioavailability (F20%): 0.185
30% Bioavailability (F30%): 0.93

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.427 Plasma Protein Binding (PPB): 92.63%
Volume Distribution (VD): 1.212 Fu: 3.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.2 CYP1A2-substrate: 0.679
CYP2C19-inhibitor: 0.874 CYP2C19-substrate: 0.88
CYP2C9-inhibitor: 0.932 CYP2C9-substrate: 0.897
CYP2D6-inhibitor: 0.831 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.954 CYP3A4-substrate: 0.936

ADMET: Excretion

Clearance (CL): 3.842 Half-life (T1/2): 0.266

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.975
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.057
Rat Oral Acute Toxicity: 0.979 Maximum Recommended Daily Dose: 0.92
Skin Sensitization: 0.451 Carcinogencity: 0.951
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.897
*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
ENC004948 0.736 D0U3SY 0.234
ENC002704 0.736 D06XZW 0.219
ENC002534 0.600 D05AFR 0.219
ENC002536 0.600 D0O6KE 0.216
ENC002366 0.600 D05MQK 0.214
ENC002052 0.590 D06YFA 0.213
ENC004072 0.588 D00ETS 0.211
ENC004942 0.586 D0C7JF 0.203
ENC004071 0.575 D0L1JW 0.203
ENC005468 0.573 D02JNM 0.200
*Note: the compound similarity was calculated by RDKIT.