Natural Product: ENC004944

NPs Basic Information

Download MOL File
Name
asperthrin C
Molecular Formula C27H31N3O6
IUPAC Name*
3-hydroxy-2-methoxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
SMILES
COC1C2(O)C(=[N+]([O-])c3c2ccc2c3C=CC(C)(C)O2)C(C)(C)C2CC34CCCN3C(=O)C21NC4=O
InChI
InChI=1S/C27H31N3O6/c1-23(2)11-9-14-16(36-23)8-7-15-18(14)30(34)19-24(3,4)17-13-25-10-6-12-29(25)22(32)26(17,28-21(25)31)20(35-5)27(15,19)33/h7-9,11,17,20,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17-,20-,25+,26?,27?/m0/s1
InChIKey
RGEKCJWSPYJSNC-IABLOUQZSA-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 2,2-dimethyl-1-benzopyran

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: 493.56 ALogp: 2.0
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 114.2 Aromatic Rings: 8
Heavy Atoms: 36 QED Weighted: 0.459

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5 MDCK Permeability: 0.00003100
Pgp-inhibitor: 0.995 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.508 20% Bioavailability (F20%): 0.13
30% Bioavailability (F30%): 0.168

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.759 Plasma Protein Binding (PPB): 83.45%
Volume Distribution (VD): 1.28 Fu: 14.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.709
CYP2C19-inhibitor: 0.152 CYP2C19-substrate: 0.915
CYP2C9-inhibitor: 0.413 CYP2C9-substrate: 0.121
CYP2D6-inhibitor: 0.13 CYP2D6-substrate: 0.095
CYP3A4-inhibitor: 0.786 CYP3A4-substrate: 0.941

ADMET: Excretion

Clearance (CL): 1.439 Half-life (T1/2): 0.099

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.849
Drug-inuced Liver Injury (DILI): 0.895 AMES Toxicity: 0.59
Rat Oral Acute Toxicity: 0.666 Maximum Recommended Daily Dose: 0.868
Skin Sensitization: 0.033 Carcinogencity: 0.974
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.841
*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.