Natural Product: ENC003866

NPs Basic Information

Download MOL File
Name
30-Hydroxyechinulin
Molecular Formula C29H39N3O3
IUPAC Name*
(3S,6S)-3-[[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)C/C=C(/C)\CO)C(C)(C)C=C
InChI
InChI=1S/C29H39N3O3/c1-8-29(6,7)26-23(15-24-28(35)30-19(5)27(34)31-24)22-14-20(11-9-17(2)3)13-21(25(22)32-26)12-10-18(4)16-33/h8-10,13-14,19,24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/b18-10-/t19-,24-/m0/s1
InChIKey
MVKGYZYBPOAFAE-CAASMHESSA-N
Synonyms
30-hydroxyechinulin
CAS NA
PubChem CID 139590421
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 477.6 ALogp: 5.8
HBD: 4 HBA: 3
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 94.2 Aromatic Rings: 3
Heavy Atoms: 35 QED Weighted: 0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.945 MDCK Permeability: 0.00000921
Pgp-inhibitor: 0.784 Pgp-substrate: 0.145
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.93

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.162 Plasma Protein Binding (PPB): 98.26%
Volume Distribution (VD): 0.995 Fu: 1.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.121 CYP1A2-substrate: 0.126
CYP2C19-inhibitor: 0.688 CYP2C19-substrate: 0.095
CYP2C9-inhibitor: 0.646 CYP2C9-substrate: 0.205
CYP2D6-inhibitor: 0.802 CYP2D6-substrate: 0.542
CYP3A4-inhibitor: 0.948 CYP3A4-substrate: 0.504

ADMET: Excretion

Clearance (CL): 3.004 Half-life (T1/2): 0.632

ADMET: Toxicity

hERG Blockers: 0.061 Human Hepatotoxicity (H-HT): 0.489
Drug-inuced Liver Injury (DILI): 0.656 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.811 Maximum Recommended Daily Dose: 0.683
Skin Sensitization: 0.193 Carcinogencity: 0.035
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.978
*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
ENC003867 1.000 D0Q0PR 0.209
ENC000859 0.870 D03VFL 0.201
ENC002896 0.810 D0W7WC 0.193
ENC002069 0.673 D06BLQ 0.191
ENC002068 0.657 D0O6KE 0.186
ENC004457 0.612 D0NG7O 0.183
ENC005008 0.582 D05XQE 0.183
ENC003796 0.575 D06FVX 0.183
ENC002460 0.487 D0R0MW 0.182
ENC002631 0.477 D0L7AS 0.182
*Note: the compound similarity was calculated by RDKIT.