Natural Product: ENC004028

NPs Basic Information

Download MOL File
Name
3-[[(1R)-1,6-dimethyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
Molecular Formula C22H31NO4
IUPAC Name*
3-[[(1R)-1,6-dimethyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
SMILES
CC=CC1C=CC2CC(CCC2[C@@]1(C)C(=C3C(=O)C(N(C3=O)C)CO)O)C
InChI
InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/t13?,14?,15?,16?,17?,22-/m0/s1
InChIKey
QNQBPPQLRODXET-MEQYQKDTSA-N
Synonyms
Equisetin; 57749-43-6
CAS NA
PubChem CID 146159249
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolidines
        • Subclass: N-alkylpyrrolidines
          • Direct Parent: N-alkylpyrrolidines

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: 373.5 ALogp: 4.1
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.747 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.972 Plasma Protein Binding (PPB): 97.33%
Volume Distribution (VD): 1.39 Fu: 2.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.297 CYP1A2-substrate: 0.852
CYP2C19-inhibitor: 0.137 CYP2C19-substrate: 0.629
CYP2C9-inhibitor: 0.527 CYP2C9-substrate: 0.753
CYP2D6-inhibitor: 0.232 CYP2D6-substrate: 0.618
CYP3A4-inhibitor: 0.542 CYP3A4-substrate: 0.256

ADMET: Excretion

Clearance (CL): 4.058 Half-life (T1/2): 0.659

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.006
Drug-inuced Liver Injury (DILI): 0.107 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.109 Maximum Recommended Daily Dose: 0.103
Skin Sensitization: 0.067 Carcinogencity: 0.035
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.797
*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
ENC002818 0.674 D0I5DS 0.259
ENC003491 0.636 D08PIQ 0.248
ENC005181 0.624 D0CZ1Q 0.248
ENC005182 0.624 D04SFH 0.248
ENC003630 0.600 D0E9KA 0.240
ENC003021 0.495 D0D2TN 0.237
ENC003132 0.449 D0C8HR 0.236
ENC005774 0.418 D0IT2G 0.233
ENC004322 0.418 D00GOS 0.233
ENC004321 0.418 D07DVK 0.233
*Note: the compound similarity was calculated by RDKIT.