NPs Basic Information

Name
Diaporthichalasin G
Molecular Formula C28H37NO4
IUPAC Name*
(1S,2R,3E,5S,7S,9E,11S,14S,15R,16S)-2-hydroxy-13-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-5,7,14-trimethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-18-one
SMILES
C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@H](C1)C)O)C(=O)N[C@H]3CC4=CC=C(C=C4)O)C)CO
InChI
InChI=1S/C28H37NO4/c1-17-5-4-6-22-15-21(16-30)19(3)26-24(14-20-8-10-23(31)11-9-20)29-27(33)28(22,26)25(32)12-7-18(2)13-17/h4,6-12,15,17-19,22,24-26,30-32H,5,13-14,16H2,1-3H3,(H,29,33)/b6-4+,12-7+/t17-,18+,19+,22-,24-,25+,26-,28+/m0/s1
InChIKey
SWZWFYJCZKXSQT-IBMIJBHQSA-N
Synonyms
Diaporthichalasin G
CAS NA
PubChem CID 156582434
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 451.6 ALogp: 3.8
HBD: 4 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 89.8 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.512

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.228 MDCK Permeability: 0.00000661
Pgp-inhibitor: 0.001 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.411 20% Bioavailability (F20%): 0.866
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.527 Plasma Protein Binding (PPB): 91.77%
Volume Distribution (VD): 0.702 Fu: 1.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.159 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.56 CYP2C19-substrate: 0.575
CYP2C9-inhibitor: 0.777 CYP2C9-substrate: 0.881
CYP2D6-inhibitor: 0.325 CYP2D6-substrate: 0.857
CYP3A4-inhibitor: 0.919 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 5.185 Half-life (T1/2): 0.524

ADMET: Toxicity

hERG Blockers: 0.177 Human Hepatotoxicity (H-HT): 0.287
Drug-inuced Liver Injury (DILI): 0.933 AMES Toxicity: 0.121
Rat Oral Acute Toxicity: 0.703 Maximum Recommended Daily Dose: 0.988
Skin Sensitization: 0.366 Carcinogencity: 0.34
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.98
*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
ENC004372 0.829 D0S2BV 0.264
ENC004119 0.743 D00LFB 0.248
ENC004118 0.619 D0I0DL 0.238
ENC006133 0.602 D04XEG 0.234
ENC003718 0.578 D0J7RK 0.232
ENC005130 0.547 D06ALD 0.224
ENC004368 0.547 D0Y2NE 0.223
ENC004120 0.546 D01TNW 0.223
ENC005442 0.504 D06ZPS 0.221
ENC004369 0.488 D0Q9ON 0.217
*Note: the compound similarity was calculated by RDKIT.