Natural Product: ENC005405

NPs Basic Information

Download MOL File
Name
4b-deoxy-1′-O-acetylpaxilline
Molecular Formula C30H37NO3
IUPAC Name*
2-(1,2-dimethyl-8-oxo-22-azahexacyclo[12.10.0.02,11.05,10.016,23.017,21]tetracosa-9,16(23),17,19,21-pentaen-7-yl)propan-2-ylacetate
SMILES
CC(=O)OC(C)(C)C1CC2CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O
InChI
InChI=1S/C30H37NO3/c1-17(32)34-28(2,3)24-14-18-12-13-29(4)23(21(18)16-26(24)33)11-10-19-15-22-20-8-6-7-9-25(20)31-27(22)30(19,29)5/h6-9,16,18-19,23-24,31H,10-15H2,1-5H3/t18-,19+,23+,24+,29+,30-/m1/s1
InChIKey
RPEHFWTYRBXFID-GPKRGPFKSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 459.63 ALogp: 6.3
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 59.2 Aromatic Rings: 6
Heavy Atoms: 34 QED Weighted: 0.538

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.067 MDCK Permeability: 0.00001700
Pgp-inhibitor: 0.999 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.249
30% Bioavailability (F30%): 0.952

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.883 Plasma Protein Binding (PPB): 98.83%
Volume Distribution (VD): 1.722 Fu: 1.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.1 CYP1A2-substrate: 0.407
CYP2C19-inhibitor: 0.371 CYP2C19-substrate: 0.539
CYP2C9-inhibitor: 0.461 CYP2C9-substrate: 0.889
CYP2D6-inhibitor: 0.189 CYP2D6-substrate: 0.82
CYP3A4-inhibitor: 0.725 CYP3A4-substrate: 0.708

ADMET: Excretion

Clearance (CL): 4.06 Half-life (T1/2): 0.06

ADMET: Toxicity

hERG Blockers: 0.069 Human Hepatotoxicity (H-HT): 0.096
Drug-inuced Liver Injury (DILI): 0.65 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.828 Maximum Recommended Daily Dose: 0.871
Skin Sensitization: 0.093 Carcinogencity: 0.568
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.982
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.