Natural Product: ENC003422

NPs Basic Information

Download MOL File
Name
Decaturin E
Molecular Formula C30H37NO4
IUPAC Name*
(2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one
SMILES
CC1=CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C=C(OC5=O)C6=CN=CC=C6)C)(C)C)O)C
InChI
InChI=1S/C30H37NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-25,32H,9-13,16H2,1-5H3/t23-,24+,25-,28-,29+,30-/m0/s1
InChIKey
KDGKESZIIPJZDE-NJPSTFMDSA-N
Synonyms
Decaturin E; CHEMBL4761082; J3.516.334D
CAS NA
PubChem CID 132562212
ChEMBL ID CHEMBL4761082
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Diterpene lactones

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: 475.6 ALogp: 5.1
HBD: 1 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 68.6 Aromatic Rings: 6
Heavy Atoms: 35 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.922 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0.984 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.863
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.355 Plasma Protein Binding (PPB): 94.59%
Volume Distribution (VD): 2.435 Fu: 4.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.183 CYP1A2-substrate: 0.399
CYP2C19-inhibitor: 0.42 CYP2C19-substrate: 0.762
CYP2C9-inhibitor: 0.831 CYP2C9-substrate: 0.313
CYP2D6-inhibitor: 0.045 CYP2D6-substrate: 0.62
CYP3A4-inhibitor: 0.915 CYP3A4-substrate: 0.416

ADMET: Excretion

Clearance (CL): 8.425 Half-life (T1/2): 0.201

ADMET: Toxicity

hERG Blockers: 0.673 Human Hepatotoxicity (H-HT): 0.431
Drug-inuced Liver Injury (DILI): 0.336 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.453 Maximum Recommended Daily Dose: 0.949
Skin Sensitization: 0.258 Carcinogencity: 0.025
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.972
*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
ENC003423 0.867 D02STN 0.341
ENC002118 0.798 D06CNP 0.321
ENC002412 0.709 D04GJN 0.248
ENC002102 0.629 D0L2LS 0.244
ENC005020 0.597 D08QKJ 0.239
ENC002192 0.582 D0N0RU 0.235
ENC002080 0.578 D09IPV 0.234
ENC002044 0.511 D0Q6NZ 0.233
ENC003611 0.511 D0U3GL 0.233
ENC002410 0.507 D0Z1XD 0.233
*Note: the compound similarity was calculated by RDKIT.