Natural Product: ENC004918

NPs Basic Information

Download MOL File
Name
18-metoxycytochalasin J
Molecular Formula C29H39NO4
IUPAC Name*
16-benzyl-2,12-dihydroxy-5-methoxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
SMILES
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(O)C=CC(C)(OC)CC(C)CC=CC3C1O
InChI
InChI=1S/C29H39NO4/c1-18-10-9-13-22-26(32)20(3)19(2)25-23(16-21-11-7-6-8-12-21)30-27(33)29(22,25)24(31)14-15-28(4,17-18)34-5/h6-9,11-15,18-19,22-26,31-32H,3,10,16-17H2,1-2,4-5H3,(H,30,33)/b13-9+,15-14+/t18-,19+,22+,23-,24+,25?,26+,28-,29+/m0/s1
InChIKey
LIZLHKYMYYPMJW-DHSLCVIJSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 465.63 ALogp: 3.8
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 78.8 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.889 MDCK Permeability: 0.00010988
Pgp-inhibitor: 0.001 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.162 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.951 Plasma Protein Binding (PPB): 91.27%
Volume Distribution (VD): 1.856 Fu: 8.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.589
CYP2C19-inhibitor: 0.139 CYP2C19-substrate: 0.815
CYP2C9-inhibitor: 0.139 CYP2C9-substrate: 0.248
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.378
CYP3A4-inhibitor: 0.919 CYP3A4-substrate: 0.592

ADMET: Excretion

Clearance (CL): 9.176 Half-life (T1/2): 0.026

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.827 Maximum Recommended Daily Dose: 0.592
Skin Sensitization: 0.029 Carcinogencity: 0.083
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.945
*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
ENC004544 1.000 D06CWH 0.270
ENC004243 0.850 D0I0DL 0.244
ENC006133 0.760 D05VQI 0.242
ENC005134 0.757 D0IN7I 0.241
ENC004468 0.739 D0SP3D 0.240
ENC004370 0.729 D0V3ZA 0.240
ENC003955 0.710 D0D7KC 0.240
ENC004369 0.697 D09NNH 0.233
ENC004120 0.691 D01TSI 0.233
ENC003170 0.670 D0H6TP 0.232
*Note: the compound similarity was calculated by RDKIT.