Natural Product: ENC004942

NPs Basic Information

Download MOL File
Name
asperthrin A
Molecular Formula C26H27N3O4
IUPAC Name*
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-2,4(13),5,7(12),10,14-hexaene-24,26-dione
SMILES
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3=CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1
InChI
InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25+,26?/m0/s1
InChIKey
ALXLLOQTGLPCFG-BHSDOMOJSA-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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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: 445.52 ALogp: 3.1
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 84.7 Aromatic Rings: 8
Heavy Atoms: 33 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.927 MDCK Permeability: 0.00002430
Pgp-inhibitor: 0.999 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.149
30% Bioavailability (F30%): 0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.395 Plasma Protein Binding (PPB): 92.71%
Volume Distribution (VD): 1.645 Fu: 5.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.065 CYP1A2-substrate: 0.782
CYP2C19-inhibitor: 0.684 CYP2C19-substrate: 0.905
CYP2C9-inhibitor: 0.877 CYP2C9-substrate: 0.711
CYP2D6-inhibitor: 0.742 CYP2D6-substrate: 0.113
CYP3A4-inhibitor: 0.939 CYP3A4-substrate: 0.937

ADMET: Excretion

Clearance (CL): 1.125 Half-life (T1/2): 0.133

ADMET: Toxicity

hERG Blockers: 0.28 Human Hepatotoxicity (H-HT): 0.93
Drug-inuced Liver Injury (DILI): 0.274 AMES Toxicity: 0.085
Rat Oral Acute Toxicity: 0.815 Maximum Recommended Daily Dose: 0.898
Skin Sensitization: 0.035 Carcinogencity: 0.975
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.347
*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.