Natural Product: ENC003021

NPs Basic Information

Download MOL File
Name
Hymenosetin
Molecular Formula C23H33NO4
IUPAC Name*
(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
SMILES
C/C=C/[C@@H]1C(=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](NC3=O)[C@@H](C)O)/O)C)C
InChI
InChI=1S/C23H33NO4/c1-6-7-16-13(3)11-15-10-12(2)8-9-17(15)23(16,5)21(27)18-20(26)19(14(4)25)24-22(18)28/h6-7,11-12,14-17,19,25,27H,8-10H2,1-5H3,(H,24,28)/b7-6+,21-18+/t12-,14-,15+,16-,17-,19+,23-/m1/s1
InChIKey
SAVBYHHROQZLEY-IONFRVELSA-N
Synonyms
Hymenosetin
CAS NA
PubChem CID 76900285
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: 387.5 ALogp: 4.3
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 86.6 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.293

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.03 MDCK Permeability: 0.00000782
Pgp-inhibitor: 0.003 Pgp-substrate: 0.788
Human Intestinal Absorption (HIA): 0.06 20% Bioavailability (F20%): 0.472
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.018 Plasma Protein Binding (PPB): 98.32%
Volume Distribution (VD): 1.446 Fu: 4.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.649 CYP1A2-substrate: 0.789
CYP2C19-inhibitor: 0.352 CYP2C19-substrate: 0.371
CYP2C9-inhibitor: 0.882 CYP2C9-substrate: 0.913
CYP2D6-inhibitor: 0.829 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.778 CYP3A4-substrate: 0.292

ADMET: Excretion

Clearance (CL): 1.911 Half-life (T1/2): 0.508

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.718
Drug-inuced Liver Injury (DILI): 0.933 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.624 Maximum Recommended Daily Dose: 0.321
Skin Sensitization: 0.12 Carcinogencity: 0.012
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.946
*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
ENC003745 0.769 D0W2EK 0.252
ENC003689 0.747 D0E9KA 0.246
ENC003630 0.674 D04SFH 0.243
ENC002818 0.608 D0O5FY 0.241
ENC005182 0.561 D06AEO 0.227
ENC005181 0.561 D04CSZ 0.224
ENC004028 0.495 D0D2TN 0.223
ENC003491 0.490 D0I5DS 0.223
ENC003602 0.445 D04GJN 0.222
ENC005774 0.436 D0I2SD 0.222
*Note: the compound similarity was calculated by RDKIT.