Natural Product: ENC004976

NPs Basic Information

Download MOL File
Name
oxalicine C
Molecular Formula C30H33NO7
IUPAC Name*
3-hydroxy-7,8a-dimethyl-2',6'-dioxo-2'-(2-oxo-2-pyridin-3-ylethylidene)-3-prop-1-en-2-ylspiro[2,4a,5,8-tetrahydro-1H-naphthalene-8,5'-oxane]-3'-carboxylicacid
SMILES
C=C(C)C1(O)CCC2(C)C(CC=C(C)C23C=C(C(=O)O)C(=CC(=O)c2cccnc2)O3)C12CCC(=O)OC2
InChI
InChI=1S/C30H33NO7/c1-18(2)29(36)12-11-27(4)24(28(29)10-9-25(33)37-17-28)8-7-19(3)30(27)15-21(26(34)35)23(38-30)14-22(32)20-6-5-13-31-16-20/h5-7,13-16,24,36H,1,8-12,17H2,2-4H3,(H,34,35)/b23-14+/t24-,27+,28-,29+,30-/m0/s1
InChIKey
ALNIKYMIHQWGHO-DHVPTYTISA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene 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: 519.59 ALogp: 4.3
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 123.0 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.25

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.507 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.045 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.597 20% Bioavailability (F20%): 0.969
30% Bioavailability (F30%): 0.322

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.155 Plasma Protein Binding (PPB): 81.81%
Volume Distribution (VD): 1.21 Fu: 10.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.835
CYP2C19-inhibitor: 0.123 CYP2C19-substrate: 0.203
CYP2C9-inhibitor: 0.218 CYP2C9-substrate: 0.08
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.065
CYP3A4-inhibitor: 0.666 CYP3A4-substrate: 0.433

ADMET: Excretion

Clearance (CL): 1.794 Half-life (T1/2): 0.296

ADMET: Toxicity

hERG Blockers: 0.268 Human Hepatotoxicity (H-HT): 0.833
Drug-inuced Liver Injury (DILI): 0.501 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.83 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.328 Carcinogencity: 0.806
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.761
*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
ENC002411 0.575 D06CNP 0.262
ENC002410 0.422 D02CNR 0.247
ENC002102 0.384 D04GJN 0.245
ENC003611 0.379 D02STN 0.241
ENC002080 0.357 D0N0RU 0.232
ENC003423 0.353 D06CWH 0.229
ENC002412 0.353 D0V4WD 0.228
ENC002118 0.344 D0Q4SD 0.227
ENC003422 0.336 D0X4RS 0.227
ENC002044 0.292 D0EP0C 0.224
*Note: the compound similarity was calculated by RDKIT.