Natural Product: ENC002411

NPs Basic Information

Download MOL File
Name
oxalicine B
Molecular Formula C30H33NO7
IUPAC Name*
NA
SMILES
CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@]([C@]26CCC(=O)OC6)(C(=C)C)O)C
InChI
InChI=1S/C30H33NO7/c1-17(2)29(35)12-11-27(4)22(28(29)10-9-23(32)36-16-28)8-7-18(3)30(27)25(33)24-21(38-30)14-20(37-26(24)34)19-6-5-13-31-15-19/h5-7,13-15,22,25,33,35H,1,8-12,16H2,2-4H3/t22-,25-,27+,28-,29+,30+/m0/s1
InChIKey
GADSICAILMLRQB-GVRUMSNVSA-N
Synonyms
oxalicine B; CHEMBL474673; ZINC40915180; NCGC00380810-01!; (3R,2'R,5'S)-2'beta,3''beta-Dihydroxy-6''-(3-pyridyl)-2'-isopropenyl-4'aalpha,6'-dimethyl-3',4',4'a,8'abeta-tetrahydrodispiro[2H-pyran-3(4H),1'(2'H)-naphthalene-5'(8'H),2''(3''H)-[4H]furo[3,2-c]pyran]-6,4''(5H)-dione
CAS NA
PubChem CID 21593946
ChEMBL ID CHEMBL474673
*Note: the IUPAC Name was collected from PubChem.
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: 519.6 ALogp: 2.3
HBD: 2 HBA: 8
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 115.0 Aromatic Rings: 6
Heavy Atoms: 38 QED Weighted: 0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.887 MDCK Permeability: 0.00002000
Pgp-inhibitor: 0.112 Pgp-substrate: 0.505
Human Intestinal Absorption (HIA): 0.079 20% Bioavailability (F20%): 0.283
30% Bioavailability (F30%): 0.919

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.868 Plasma Protein Binding (PPB): 76.02%
Volume Distribution (VD): 1.507 Fu: 20.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.139 CYP1A2-substrate: 0.833
CYP2C19-inhibitor: 0.346 CYP2C19-substrate: 0.593
CYP2C9-inhibitor: 0.323 CYP2C9-substrate: 0.061
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.101
CYP3A4-inhibitor: 0.925 CYP3A4-substrate: 0.639

ADMET: Excretion

Clearance (CL): 5.927 Half-life (T1/2): 0.428

ADMET: Toxicity

hERG Blockers: 0.587 Human Hepatotoxicity (H-HT): 0.787
Drug-inuced Liver Injury (DILI): 0.807 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.902 Maximum Recommended Daily Dose: 0.974
Skin Sensitization: 0.217 Carcinogencity: 0.581
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.929
*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
ENC002410 0.765 D06CNP 0.286
ENC003611 0.669 D02STN 0.284
ENC002080 0.641 D04GJN 0.243
ENC004976 0.575 D0V4WD 0.234
ENC002102 0.522 D0Q4SD 0.226
ENC002118 0.500 D0EP0C 0.222
ENC003423 0.500 D02CNR 0.220
ENC002412 0.496 D0I2SD 0.217
ENC003422 0.478 D0IX6I 0.212
ENC005020 0.394 D0IL7L 0.212
*Note: the compound similarity was calculated by RDKIT.