Natural Product: ENC005127

NPs Basic Information

Download MOL File
Name
phomopchalasin C1
Molecular Formula C27H34N2O3
IUPAC Name*
6-amino-4-benzyl-17-hydroxy-7,11,13-trimethyl-19-oxa-3-azapentacyclo[14.2.1.01,5.08,18.09,17]nonadeca-6,12-dien-2-one
SMILES
CC1=CC(C)CC2OC3C(C)=C(N)C4C(Cc5ccccc5)NC(=O)C45C(O)CC1C2C35
InChI
InChI=1S/C27H34N2O3/c1-13-9-14(2)17-12-20(30)27-22(18(29-26(27)31)11-16-7-5-4-6-8-16)24(28)15(3)25-23(27)21(17)19(10-13)32-25/h4-9,13,17-23,25,30H,10-12,28H2,1-3H3,(H,29,31)/t13-,17+,18+,19-,20-,21-,22-,23+,25+,27-/m1/s1
InChIKey
FPVXOKGAGFKJHX-JDEGMBGXSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaspirodecane derivative
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaspirodecane derivative

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: 434.58 ALogp: 2.9
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 84.6 Aromatic Rings: 6
Heavy Atoms: 32 QED Weighted: 0.619

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.037 MDCK Permeability: 0.00017046
Pgp-inhibitor: 0.017 Pgp-substrate: 0.086
Human Intestinal Absorption (HIA): 0.074 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.424 Plasma Protein Binding (PPB): 95.21%
Volume Distribution (VD): 2.042 Fu: 3.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.243
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.834
CYP2C9-inhibitor: 0.086 CYP2C9-substrate: 0.1
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.527
CYP3A4-inhibitor: 0.859 CYP3A4-substrate: 0.675

ADMET: Excretion

Clearance (CL): 14.97 Half-life (T1/2): 0.022

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.569
Drug-inuced Liver Injury (DILI): 0.137 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.891 Maximum Recommended Daily Dose: 0.856
Skin Sensitization: 0.032 Carcinogencity: 0.038
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.961
*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.