Natural Product: ENC002001

NPs Basic Information

Download MOL File
Name
Pistillarin
Molecular Formula C21H27N3O6
IUPAC Name*
N-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butyl]-3,4-dihydroxybenzamide
SMILES
C1=CC(=C(C=C1C(=O)NCCCCNCCCNC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C21H27N3O6/c25-16-6-4-14(12-18(16)27)20(29)23-10-2-1-8-22-9-3-11-24-21(30)15-5-7-17(26)19(28)13-15/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)
InChIKey
ZQCQBKSAEOIDQN-UHFFFAOYSA-N
Synonyms
Pistillarin; N-(3-((4-(3,4-Dihydroxybenzamido)butyl)amino)propyl)-3,4-dihydroxybenzamide; 89647-69-8; starbld0030020; N-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butyl]-3,4-dihydroxybenzamide
CAS NA
PubChem CID 10319809
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: Benzamides

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: 417.5 ALogp: 1.4
HBD: 7 HBA: 7
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 151.0 Aromatic Rings: 2
Heavy Atoms: 30 QED Weighted: 0.218

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.082 MDCK Permeability: 0.00000384
Pgp-inhibitor: 0.008 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.56 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 42.45%
Volume Distribution (VD): 1.678 Fu: 58.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.128 CYP1A2-substrate: 0.076
CYP2C19-inhibitor: 0.08 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.049 CYP2C9-substrate: 0.178
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.03 CYP3A4-substrate: 0.041

ADMET: Excretion

Clearance (CL): 12.479 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.225 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.12 AMES Toxicity: 0.094
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.026
Skin Sensitization: 0.941 Carcinogencity: 0.017
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.053
*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
ENC001579 0.384 D0V7XF 0.404
ENC000107 0.311 D06KYN 0.367
ENC002584 0.309 D0U3YB 0.358
ENC001998 0.303 D0A6KR 0.333
ENC003644 0.302 D0R3JB 0.318
ENC005040 0.295 D00KRE 0.309
ENC002362 0.284 D0Y7PG 0.302
ENC004765 0.284 D0KN2M 0.294
ENC000002 0.284 D0J7RK 0.292
ENC003620 0.282 D04AIT 0.279
*Note: the compound similarity was calculated by RDKIT.