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 ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC004943 0.646 D06XZW 0.211
ENC004944 0.619 D06YFA 0.206
ENC004945 0.619 D06HBQ 0.204
ENC002704 0.586 D0U3SY 0.204
ENC004948 0.586 D0C7JF 0.203
ENC003383 0.586 D01TSI 0.201
ENC005468 0.573 D0N0RU 0.200
ENC004072 0.562 D02JNM 0.200
ENC002534 0.559 D0V4WD 0.199
ENC002366 0.559 D05MQK 0.197
*Note: the compound similarity was calculated by RDKIT.