Natural Product: ENC003928

NPs Basic Information

Download MOL File
Name
Drechmerin G
Molecular Formula C27H33NO5
IUPAC Name*
(1S,12S,17S,20S)-17-[(3S,4S)-4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl]oxy-1,20-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-16-one
SMILES
C[C@]12CC[C@@H](C(=O)C1CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)O[C@H]6[C@@H](C(=O)OC6(C)C)O
InChI
InChI=1S/C27H33NO5/c1-25(2)23(21(30)24(31)33-25)32-19-11-12-26(3)17(20(19)29)10-9-14-13-16-15-7-5-6-8-18(15)28-22(16)27(14,26)4/h5-8,14,17,19,21,23,28,30H,9-13H2,1-4H3/t14-,17?,19-,21-,23-,26-,27+/m0/s1
InChIKey
HSDRIGYXHXQJQM-GMEXRTGGSA-N
Synonyms
Drechmerin G
CAS NA
PubChem CID 139590917
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: 3-alkylindoles

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: 451.6 ALogp: 4.2
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 88.6 Aromatic Rings: 6
Heavy Atoms: 33 QED Weighted: 0.657

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.034 MDCK Permeability: 0.00002600
Pgp-inhibitor: 0.907 Pgp-substrate: 0.085
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.786 Plasma Protein Binding (PPB): 94.66%
Volume Distribution (VD): 1.458 Fu: 3.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.086 CYP1A2-substrate: 0.856
CYP2C19-inhibitor: 0.191 CYP2C19-substrate: 0.734
CYP2C9-inhibitor: 0.217 CYP2C9-substrate: 0.16
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.277
CYP3A4-inhibitor: 0.688 CYP3A4-substrate: 0.644

ADMET: Excretion

Clearance (CL): 10.618 Half-life (T1/2): 0.071

ADMET: Toxicity

hERG Blockers: 0.064 Human Hepatotoxicity (H-HT): 0.212
Drug-inuced Liver Injury (DILI): 0.638 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.974 Maximum Recommended Daily Dose: 0.885
Skin Sensitization: 0.208 Carcinogencity: 0.445
Eye Corrosion: 0.004 Eye Irritation: 0.016
Respiratory Toxicity: 0.977
*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
ENC002279 0.584 D0H4JM 0.315
ENC003172 0.570 D0U7GP 0.285
ENC005989 0.570 D01JGV 0.285
ENC003876 0.569 D05MQK 0.266
ENC005406 0.557 D0U3GL 0.264
ENC002951 0.553 D0Q6NZ 0.254
ENC005990 0.547 D08QKJ 0.250
ENC005988 0.546 D0W7RJ 0.250
ENC005405 0.545 D01XDL 0.250
ENC004710 0.534 D04RLY 0.249
*Note: the compound similarity was calculated by RDKIT.