NPs Basic Information

Name
Myrothecine I
Molecular Formula C29H36O9
IUPAC Name*
(1R,2S,3R,6Z,10S,14E,19R,23S,24R,26R,29R)-10-acetyl-1,29-dihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14,21-triene-5,16-dione
SMILES
CC1=CC[C@]23COC(=O)/C=C/4\CCO[C@]([C@@H]4O)(CC/C=C\C(=O)O[C@H]5[C@]2([C@@]6(C[C@@H]1[C@H]3O[C@@H]6C5)O)C)C(=O)C
InChI
InChI=1S/C29H36O9/c1-16-7-10-27-15-35-23(32)12-18-8-11-36-28(17(2)30,24(18)33)9-5-4-6-22(31)37-20-13-21-29(34,26(20,27)3)14-19(16)25(27)38-21/h4,6-7,12,19-21,24-25,33-34H,5,8-11,13-15H2,1-3H3/b6-4-,18-12+/t19-,20+,21+,24+,25+,26+,27+,28+,29-/m0/s1
InChIKey
IXGFBXJXGPNGBN-ROKWFXBWSA-N
Synonyms
Myrothecine I
CAS NA
PubChem CID 156582484
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 528.6 ALogp: 1.1
HBD: 2 HBA: 9
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 129.0 Aromatic Rings: 7
Heavy Atoms: 38 QED Weighted: 0.39

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.333 MDCK Permeability: 0.00001150
Pgp-inhibitor: 0.063 Pgp-substrate: 0.794
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.143
30% Bioavailability (F30%): 0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.625 Plasma Protein Binding (PPB): 72.29%
Volume Distribution (VD): 0.985 Fu: 18.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.553
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.508
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.039
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.061
CYP3A4-inhibitor: 0.735 CYP3A4-substrate: 0.72

ADMET: Excretion

Clearance (CL): 7.383 Half-life (T1/2): 0.769

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.315
Drug-inuced Liver Injury (DILI): 0.685 AMES Toxicity: 0.398
Rat Oral Acute Toxicity: 0.713 Maximum Recommended Daily Dose: 0.926
Skin Sensitization: 0.117 Carcinogencity: 0.777
Eye Corrosion: 0.817 Eye Irritation: 0.177
Respiratory Toxicity: 0.032
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.