Natural Product: ENC002704

NPs Basic Information

Download MOL File
Name
notoamide R
Molecular Formula C26H29N3O4
IUPAC Name*
(1R,2S,17S,19S)-2-hydroxy-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-24,26-dione
SMILES
CC1(C=CC2=C(O1)C=CC3=C2NC4=C3[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)C
InChI
InChI=1S/C26H29N3O4/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/h6-8,10,16,20,27,30H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,20-,25-,26+/m0/s1
InChIKey
BKNDRWLBSMZASB-MRNHWPAESA-N
Synonyms
notoamide R; CHEMBL2042023
CAS NA
PubChem CID 46919488
ChEMBL ID CHEMBL2042023
*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: 447.5 ALogp: 2.3
HBD: 3 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 94.7 Aromatic Rings: 8
Heavy Atoms: 33 QED Weighted: 0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.964 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.989 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.503 20% Bioavailability (F20%): 0.5
30% Bioavailability (F30%): 0.907

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.539 Plasma Protein Binding (PPB): 89.36%
Volume Distribution (VD): 1.005 Fu: 6.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.516
CYP2C19-inhibitor: 0.604 CYP2C19-substrate: 0.829
CYP2C9-inhibitor: 0.892 CYP2C9-substrate: 0.47
CYP2D6-inhibitor: 0.679 CYP2D6-substrate: 0.194
CYP3A4-inhibitor: 0.949 CYP3A4-substrate: 0.916

ADMET: Excretion

Clearance (CL): 7.573 Half-life (T1/2): 0.129

ADMET: Toxicity

hERG Blockers: 0.1 Human Hepatotoxicity (H-HT): 0.97
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.205
Rat Oral Acute Toxicity: 0.997 Maximum Recommended Daily Dose: 0.988
Skin Sensitization: 0.704 Carcinogencity: 0.966
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.969
*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 1.000 D02JNM 0.225
ENC003383 0.736 D0P0HT 0.224
ENC002052 0.646 D06YFA 0.220
ENC002538 0.621 D06XZW 0.219
ENC004944 0.619 D0U3SY 0.219
ENC004945 0.619 D05MQK 0.214
ENC004072 0.602 D0D2TN 0.213
ENC004071 0.602 D0C7JF 0.213
ENC004942 0.586 D02QJH 0.211
ENC005468 0.586 D0V4WD 0.207
*Note: the compound similarity was calculated by RDKIT.