Natural Product: ENC004943

NPs Basic Information

Download MOL File
Name
asperthrin B
Molecular Formula C26H29N3O5
IUPAC Name*
3-hydroxy-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
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1
InChI
InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,27,30)/t17-,24+,25?,26?/m0/s1
InChIKey
QCZUWKYBDIHUEP-GVEWBGKASA-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: 463.53 ALogp: 2.3
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 104.9 Aromatic Rings: 8
Heavy Atoms: 34 QED Weighted: 0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.043 MDCK Permeability: 0.00002780
Pgp-inhibitor: 0.985 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.388 20% Bioavailability (F20%): 0.035
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.609 Plasma Protein Binding (PPB): 83.38%
Volume Distribution (VD): 1.057 Fu: 14.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.797
CYP2C19-inhibitor: 0.52 CYP2C19-substrate: 0.907
CYP2C9-inhibitor: 0.669 CYP2C9-substrate: 0.446
CYP2D6-inhibitor: 0.478 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.924 CYP3A4-substrate: 0.941

ADMET: Excretion

Clearance (CL): 0.78 Half-life (T1/2): 0.123

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.838
Drug-inuced Liver Injury (DILI): 0.814 AMES Toxicity: 0.384
Rat Oral Acute Toxicity: 0.765 Maximum Recommended Daily Dose: 0.856
Skin Sensitization: 0.021 Carcinogencity: 0.975
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.832
*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
ENC005468 0.771 D0V4WD 0.212
ENC004945 0.739 D0P0HT 0.212
ENC004944 0.739 D06YFA 0.210
ENC002536 0.676 D0C7JF 0.209
ENC002534 0.676 D08UGJ 0.209
ENC002366 0.676 D05AFR 0.209
ENC004942 0.646 D06HBQ 0.209
ENC002052 0.593 D06XZW 0.208
ENC002538 0.583 D0N0RU 0.206
ENC002704 0.576 D02JNM 0.205
*Note: the compound similarity was calculated by RDKIT.