Natural Product: ENC004122

NPs Basic Information

Download MOL File
Name
Cladospamide A
Molecular Formula C13H20N2O4
IUPAC Name*
N-[(3S,9Z)-10-methyl-2,8-dioxo-1-oxa-7-azacyclododec-9-en-3-yl]acetamide
SMILES
C/C/1=C/C(=O)NCCC[C@@H](C(=O)OCC1)NC(=O)C
InChI
InChI=1S/C13H20N2O4/c1-9-5-7-19-13(18)11(15-10(2)16)4-3-6-14-12(17)8-9/h8,11H,3-7H2,1-2H3,(H,14,17)(H,15,16)/b9-8-/t11-/m0/s1
InChIKey
PFZSUEHMJHTMIM-IQQGHNRFSA-N
Synonyms
Cladospamide A
CAS NA
PubChem CID 146683425
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolactams

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: 268.31 ALogp: 0.0
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 84.5 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.675 MDCK Permeability: 0.00004260
Pgp-inhibitor: 0.047 Pgp-substrate: 0.588
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.143
30% Bioavailability (F30%): 0.766

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.748 Plasma Protein Binding (PPB): 9.50%
Volume Distribution (VD): 0.594 Fu: 90.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.094
CYP2C19-inhibitor: 0.116 CYP2C19-substrate: 0.091
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.212
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.259
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.145

ADMET: Excretion

Clearance (CL): 2.46 Half-life (T1/2): 0.893

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.062
Drug-inuced Liver Injury (DILI): 0.063 AMES Toxicity: 0.096
Rat Oral Acute Toxicity: 0.004 Maximum Recommended Daily Dose: 0.125
Skin Sensitization: 0.47 Carcinogencity: 0.106
Eye Corrosion: 0.003 Eye Irritation: 0.105
Respiratory Toxicity: 0.031
*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.