Natural Product: ENC004254

NPs Basic Information

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Name
(6Z,14Z)-10-acetyl-1,22,29-trihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
Molecular Formula C29H38O10
IUPAC Name*
(6Z,14Z)-10-acetyl-1,22,29-trihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
SMILES
CC(=O)C12CC/C=C\C(=O)OC3CC4C5(C3(C6(CCC(C(C5)C6O4)(C)O)COC(=O)/C=C(\C1O)/CCO2)C)O
InChI
InChI=1S/C29H38O10/c1-16(30)28-8-5-4-6-21(31)38-19-13-20-29(35)14-18-24(39-20)27(26(19,29)3,10-9-25(18,2)34)15-36-22(32)12-17(23(28)33)7-11-37-28/h4,6,12,18-20,23-24,33-35H,5,7-11,13-15H2,1-3H3/b6-4-,17-12-
InChIKey
HGVKMRAJPCHSPC-OHZMSVKISA-N
Synonyms
Myrothecine A; BS-1421
CAS NA
PubChem CID 156023522
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

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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: 546.6 ALogp: 0.6
HBD: 3 HBA: 10
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 149.0 Aromatic Rings: 7
Heavy Atoms: 39 QED Weighted: 0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.253 MDCK Permeability: 0.00002210
Pgp-inhibitor: 0.834 Pgp-substrate: 0.066
Human Intestinal Absorption (HIA): 0.169 20% Bioavailability (F20%): 0.597
30% Bioavailability (F30%): 0.867

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.898 Plasma Protein Binding (PPB): 30.04%
Volume Distribution (VD): 0.403 Fu: 47.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.792
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.643
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.049
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.069
CYP3A4-inhibitor: 0.444 CYP3A4-substrate: 0.881

ADMET: Excretion

Clearance (CL): 11.296 Half-life (T1/2): 0.298

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.154
Drug-inuced Liver Injury (DILI): 0.443 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.936 Maximum Recommended Daily Dose: 0.74
Skin Sensitization: 0.007 Carcinogencity: 0.84
Eye Corrosion: 0.004 Eye Irritation: 0.013
Respiratory Toxicity: 0.026
*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.