NPs Basic Information

Name
Neopestalotin C
Molecular Formula C23H33NO5
IUPAC Name*
(3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
SMILES
C/C=C/[C@@H]1C(=C[C@@H]2C[C@](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@@H](NC3=O)[C@@H](C)O)/O)(C)O)C
InChI
InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1
InChIKey
SNXAKSRHGXBEES-OAEATYJWSA-N
Synonyms
Neopestalotin C
CAS NA
PubChem CID 139586299
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolidines
        • Subclass: Pyrrolidones
          • Direct Parent: Pyrrolidine-3-ones

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: 403.5 ALogp: 2.5
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.25

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.228 MDCK Permeability: 0.00000585
Pgp-inhibitor: 0.002 Pgp-substrate: 0.974
Human Intestinal Absorption (HIA): 0.088 20% Bioavailability (F20%): 0.875
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.027 Plasma Protein Binding (PPB): 94.35%
Volume Distribution (VD): 1.376 Fu: 4.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.241 CYP1A2-substrate: 0.756
CYP2C19-inhibitor: 0.195 CYP2C19-substrate: 0.252
CYP2C9-inhibitor: 0.537 CYP2C9-substrate: 0.809
CYP2D6-inhibitor: 0.579 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.724 CYP3A4-substrate: 0.352

ADMET: Excretion

Clearance (CL): 2.745 Half-life (T1/2): 0.616

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.71
Drug-inuced Liver Injury (DILI): 0.923 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.463 Maximum Recommended Daily Dose: 0.313
Skin Sensitization: 0.1 Carcinogencity: 0.019
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.941
*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
ENC003021 0.747 D04GJN 0.261
ENC003745 0.663 D0P0HT 0.252
ENC003713 0.583 D0E9KA 0.252
ENC003630 0.515 D08PIQ 0.250
ENC002818 0.450 D0W2EK 0.248
ENC005181 0.409 D04ATM 0.248
ENC005182 0.409 D0G8BV 0.248
ENC003602 0.388 D0D1SG 0.244
ENC004028 0.364 D06AEO 0.244
ENC003491 0.358 D0KR5B 0.244
*Note: the compound similarity was calculated by RDKIT.