Natural Product: ENC003037

NPs Basic Information

Download MOL File
Name
L-dihydroanticapsin
Molecular Formula C9H15NO4
IUPAC Name*
(2S)-2-amino-3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
SMILES
C1C[C@H]([C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2)O
InChI
InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1
InChIKey
YMLXTGCTHGQQKS-TXXZRHAASA-N
Synonyms
L-dihydroanticapsin; CHEBI:85360; C20940; Q27158510; 3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-L-alanine
CAS NA
PubChem CID 86583396
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: L-alpha-amino acids

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: 201.22 ALogp: -3.1
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 96.1 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.549

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.023 MDCK Permeability: 0.00044032
Pgp-inhibitor: 0.003 Pgp-substrate: 0.578
Human Intestinal Absorption (HIA): 0.917 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.127

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.388 Plasma Protein Binding (PPB): 7.50%
Volume Distribution (VD): 0.425 Fu: 83.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.042
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.218
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.182
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.028

ADMET: Excretion

Clearance (CL): 7.675 Half-life (T1/2): 0.813

ADMET: Toxicity

hERG Blockers: 0.057 Human Hepatotoxicity (H-HT): 0.433
Drug-inuced Liver Injury (DILI): 0.034 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.117 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.419 Carcinogencity: 0.173
Eye Corrosion: 0.015 Eye Irritation: 0.104
Respiratory Toxicity: 0.884
*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
ENC005742 0.316 D02UDJ 0.310
ENC005743 0.300 D0P0QK 0.273
ENC000767 0.278 D00ENY 0.260
ENC000795 0.245 D0X5SI 0.245
ENC000447 0.245 D01OPV 0.245
ENC000550 0.245 D0XN8C 0.244
ENC000760 0.245 D03CHT 0.241
ENC000137 0.245 D05HXX 0.236
ENC006058 0.235 D01JIA 0.235
ENC001215 0.235 D0Z4EI 0.218
*Note: the compound similarity was calculated by RDKIT.