Natural Product: ENC002026

NPs Basic Information

Download MOL File
Name
14'-Hydroxymytoxin B
Molecular Formula C29H36O10
IUPAC Name*
(1E,6R,11R,13R,14S,15S,16R,19Z,23S,27R)-27-hydroxy-23-(2-hydroxyacetyl)-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19-triene-14,2'-oxirane]-3,18-dione
SMILES
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@]([C@@H]4O)(CC/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)C(=O)CO
InChI
InChI=1S/C29H36O10/c1-17-6-9-27-15-35-24(33)12-18-7-10-36-28(25(18)34,19(31)14-30)8-4-3-5-23(32)39-20-13-22(38-21(27)11-17)29(16-37-29)26(20,27)2/h3,5,11-12,20-22,25,30,34H,4,6-10,13-16H2,1-2H3/b5-3-,18-12+/t20-,21-,22-,25-,26-,27-,28-,29+/m1/s1
InChIKey
NXTLPIJHYLFGEX-VIVBWQMCSA-N
Synonyms
14'-Hydroxymytoxin B; CHEMBL4449215
CAS NA
PubChem CID 10437389
ChEMBL ID CHEMBL4449215
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Trichothecenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 544.6 ALogp: 0.7
HBD: 2 HBA: 10
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 141.0 Aromatic Rings: 6
Heavy Atoms: 39 QED Weighted: 0.301

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.402 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.011 Pgp-substrate: 0.988
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.989
30% Bioavailability (F30%): 0.944

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.891 Plasma Protein Binding (PPB): 68.90%
Volume Distribution (VD): 1.056 Fu: 18.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.625
CYP2C19-inhibitor: 0.116 CYP2C19-substrate: 0.556
CYP2C9-inhibitor: 0.05 CYP2C9-substrate: 0.017
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.034
CYP3A4-inhibitor: 0.806 CYP3A4-substrate: 0.883

ADMET: Excretion

Clearance (CL): 5.704 Half-life (T1/2): 0.838

ADMET: Toxicity

hERG Blockers: 0.08 Human Hepatotoxicity (H-HT): 0.291
Drug-inuced Liver Injury (DILI): 0.306 AMES Toxicity: 0.986
Rat Oral Acute Toxicity: 0.925 Maximum Recommended Daily Dose: 0.944
Skin Sensitization: 0.314 Carcinogencity: 0.622
Eye Corrosion: 0.004 Eye Irritation: 0.032
Respiratory Toxicity: 0.528
*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.