Natural Product: ENC002832

NPs Basic Information

Download MOL File
Name
Smardaesidin E, (rel)-
Molecular Formula C20H28O5
IUPAC Name*
(1R,2R,4S,5R,8S,9S,10S)-5-ethenyl-2,4,8-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-en-15-one
SMILES
C[C@]1(C=C2[C@@H]([C@@H]3[C@@H]4[C@@]([C@]2(C[C@@H]1O)O)(CCCC4(C)C)C(=O)O3)O)C=C
InChI
InChI=1S/C20H28O5/c1-5-18(4)9-11-13(22)14-15-17(2,3)7-6-8-19(15,16(23)25-14)20(11,24)10-12(18)21/h5,9,12-15,21-22,24H,1,6-8,10H2,2-4H3/t12-,13-,14+,15-,18+,19-,20+/m0/s1
InChIKey
GMBCLCQVLOXAGM-JFNPQPDZSA-N
Synonyms
Smardaesidin E; Smardaesidin E, (rel)-; CHEBI:69491; Q27137829
CAS NA
PubChem CID 56599464
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 348.4 ALogp: 1.6
HBD: 3 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 4
Heavy Atoms: 25 QED Weighted: 0.5

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.79 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.283 Pgp-substrate: 0.204
Human Intestinal Absorption (HIA): 0.061 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.647 Plasma Protein Binding (PPB): 64.52%
Volume Distribution (VD): 1.075 Fu: 38.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.017 CYP1A2-substrate: 0.231
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.743
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.105
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.087
CYP3A4-inhibitor: 0.651 CYP3A4-substrate: 0.43

ADMET: Excretion

Clearance (CL): 3.78 Half-life (T1/2): 0.172

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.2
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.984 Maximum Recommended Daily Dose: 0.924
Skin Sensitization: 0.08 Carcinogencity: 0.922
Eye Corrosion: 0.027 Eye Irritation: 0.086
Respiratory Toxicity: 0.967
*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
ENC001409 0.462 D0L2LS 0.294
ENC002083 0.461 D0P0HT 0.275
ENC002731 0.411 D0H2MO 0.266
ENC002831 0.398 D04VIS 0.262
ENC002829 0.384 D08PIQ 0.261
ENC002830 0.379 D0R7JT 0.261
ENC002087 0.376 D0C8HR 0.259
ENC002041 0.365 D0CW1P 0.257
ENC002906 0.361 D0IT2G 0.257
ENC002007 0.354 D03BLF 0.257
*Note: the compound similarity was calculated by RDKIT.