NPs Basic Information

Name
(+)-asterrelenin
Molecular Formula C26H29N3O4
IUPAC Name*
4-acetyl-3-formyl-2-hydroxy-8b-(2-methylbut-3-en-2-yl)-N-(2-methylphenyl)-1,3a-dihydropyrrolo[2,3-b]indole-2-carboxamide
SMILES
C=CC(C)(C)C12CC(O)(C(=O)Nc3ccccc3C)N(C=O)C1N(C(C)=O)c1ccccc12
InChI
InChI=1S/C26H29N3O4/c1-6-24(4,5)25-15-26(33,22(32)27-20-13-9-7-11-17(20)2)28(16-30)23(25)29(18(3)31)21-14-10-8-12-19(21)25/h6-14,16,23,33H,1,15H2,2-5H3,(H,27,32)/t23-,25-,26+/m1/s1
InChIKey
FZGGQDWDKLWRDW-ARMFNRFLSA-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: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 447.54 ALogp: 3.3
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 90.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.825 MDCK Permeability: 0.00004030
Pgp-inhibitor: 0.872 Pgp-substrate: 0.024
Human Intestinal Absorption (HIA): 0.049 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.828 Plasma Protein Binding (PPB): 86.60%
Volume Distribution (VD): 0.897 Fu: 9.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.106
CYP2C19-inhibitor: 0.785 CYP2C19-substrate: 0.915
CYP2C9-inhibitor: 0.921 CYP2C9-substrate: 0.757
CYP2D6-inhibitor: 0.54 CYP2D6-substrate: 0.146
CYP3A4-inhibitor: 0.945 CYP3A4-substrate: 0.957

ADMET: Excretion

Clearance (CL): 3.21 Half-life (T1/2): 0.237

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.955 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.72 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.56 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.267
*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
ENC003221 0.517 D0F4NS 0.312
ENC003246 0.517 D02NEH 0.304
ENC006112 0.442 D04QZD 0.297
ENC002594 0.363 D05FTJ 0.296
ENC004497 0.361 D0QL3P 0.286
ENC004262 0.336 D0U3EC 0.281
ENC004263 0.333 D0Y0JH 0.277
ENC001985 0.326 D0E6OC 0.276
ENC004493 0.318 D0K4CQ 0.270
ENC003916 0.311 D04MSM 0.268
*Note: the compound similarity was calculated by RDKIT.