Natural Product: ENC001931

NPs Basic Information

Download MOL File
Name
Emindole Sb
Molecular Formula C28H39NO
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-ol
SMILES
CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O)C)C)NC5=CC=CC=C45)C)C
InChI
InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1
InChIKey
XOLHQUYGSUGTQA-DFGZTGKASA-N
Synonyms
Emindole Sb; emindole-SB; CHEMBL1257246; SCHEMBL21671246; CHEBI:192683; BDBM50448074; C20527; 112900-04-6
CAS NA
PubChem CID 9887568
ChEMBL ID CHEMBL1257246
*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: 405.6 ALogp: 7.6
HBD: 2 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 36.0 Aromatic Rings: 5
Heavy Atoms: 30 QED Weighted: 0.538

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.969 MDCK Permeability: 0.00002130
Pgp-inhibitor: 0.993 Pgp-substrate: 0.297
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.99
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.119 Plasma Protein Binding (PPB): 95.98%
Volume Distribution (VD): 3.138 Fu: 3.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.771 CYP1A2-substrate: 0.263
CYP2C19-inhibitor: 0.312 CYP2C19-substrate: 0.83
CYP2C9-inhibitor: 0.384 CYP2C9-substrate: 0.567
CYP2D6-inhibitor: 0.807 CYP2D6-substrate: 0.322
CYP3A4-inhibitor: 0.929 CYP3A4-substrate: 0.575

ADMET: Excretion

Clearance (CL): 17.374 Half-life (T1/2): 0.035

ADMET: Toxicity

hERG Blockers: 0.933 Human Hepatotoxicity (H-HT): 0.529
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.958 Maximum Recommended Daily Dose: 0.895
Skin Sensitization: 0.847 Carcinogencity: 0.48
Eye Corrosion: 0.008 Eye Irritation: 0.037
Respiratory Toxicity: 0.974
*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
ENC003874 0.796 D0H4JM 0.303
ENC002707 0.717 D0W6DG 0.268
ENC005883 0.657 D0X7XG 0.262
ENC004710 0.602 D01JGV 0.262
ENC003932 0.600 D0U7GP 0.262
ENC000857 0.583 D08QKJ 0.256
ENC002079 0.570 D0K0KH 0.250
ENC003933 0.561 D0Q6NZ 0.250
ENC003928 0.517 D03VFL 0.246
ENC003172 0.513 D04RLY 0.246
*Note: the compound similarity was calculated by RDKIT.