Natural Product: ENC003874

NPs Basic Information

Download MOL File
Name
7-O-acetylemindole SB
Molecular Formula C30H41NO2
IUPAC Name*
[(1S,12S,15R,16S,17S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate
SMILES
CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1OC(=O)C)C)C)NC5=CC=CC=C45)C)C
InChI
InChI=1S/C30H41NO2/c1-19(2)10-9-16-28(4)25-14-13-21-18-23-22-11-7-8-12-24(22)31-27(23)30(21,6)29(25,5)17-15-26(28)33-20(3)32/h7-8,10-12,21,25-26,31H,9,13-18H2,1-6H3/t21-,25-,26-,28-,29-,30+/m0/s1
InChIKey
DSXLGNIJDSGMKC-DOAVDDFWSA-N
Synonyms
7-O-acetylemindole SB
CAS NA
PubChem CID 139590471
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 447.7 ALogp: 8.2
HBD: 1 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 42.1 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.385

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.938 MDCK Permeability: 0.00002240
Pgp-inhibitor: 0.998 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.945

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.055 Plasma Protein Binding (PPB): 95.14%
Volume Distribution (VD): 3.896 Fu: 3.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.538 CYP1A2-substrate: 0.16
CYP2C19-inhibitor: 0.287 CYP2C19-substrate: 0.866
CYP2C9-inhibitor: 0.362 CYP2C9-substrate: 0.529
CYP2D6-inhibitor: 0.903 CYP2D6-substrate: 0.222
CYP3A4-inhibitor: 0.91 CYP3A4-substrate: 0.652

ADMET: Excretion

Clearance (CL): 7.873 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.95 Human Hepatotoxicity (H-HT): 0.554
Drug-inuced Liver Injury (DILI): 0.466 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.599 Maximum Recommended Daily Dose: 0.874
Skin Sensitization: 0.937 Carcinogencity: 0.354
Eye Corrosion: 0.014 Eye Irritation: 0.065
Respiratory Toxicity: 0.969
*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
ENC001931 0.796 D0X7XG 0.308
ENC005883 0.609 D0H4JM 0.295
ENC002707 0.589 D0K0KH 0.275
ENC003932 0.587 D01JGV 0.275
ENC000857 0.530 D0U7GP 0.275
ENC004710 0.521 D01HTL 0.273
ENC003933 0.512 D09QVV 0.268
ENC005405 0.508 D0W9MM 0.266
ENC003928 0.484 D0OT9S 0.261
ENC002279 0.467 D06CNP 0.259
*Note: the compound similarity was calculated by RDKIT.