Natural Product: ENC003144

NPs Basic Information

Download MOL File
Name
Neocitreoviridinol
Molecular Formula C23H30O7
IUPAC Name*
6-[(1E,3E,5E,7S)-7-hydroxy-7-[(1R,3S,4R,6R,7R)-7-hydroxy-1,4,6-trimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]octa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILES
C[C@@H]1[C@]2([C@H]([C@@](O1)([C@@H](O2)[C@](C)(/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)O)C
InChI
InChI=1S/C23H30O7/c1-14-16(28-18(24)13-17(14)27-6)11-9-7-8-10-12-21(3,26)20-23(5)19(25)22(4,30-20)15(2)29-23/h7-13,15,19-20,25-26H,1-6H3/b8-7+,11-9+,12-10+/t15-,19-,20+,21+,22+,23-/m1/s1
InChIKey
RCRXLARTQDULRN-KBMXKRJCSA-N
Synonyms
Neocitreoviridinol; 100905-90-6
CAS NA
PubChem CID 101283365
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 418.5 ALogp: 1.3
HBD: 2 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 94.4 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.684

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.691 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0.187 Pgp-substrate: 0.203
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.026
30% Bioavailability (F30%): 0.095

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.306 Plasma Protein Binding (PPB): 74.41%
Volume Distribution (VD): 0.941 Fu: 15.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.214 CYP1A2-substrate: 0.97
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.81
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.186
CYP2D6-inhibitor: 0.657 CYP2D6-substrate: 0.785
CYP3A4-inhibitor: 0.885 CYP3A4-substrate: 0.289

ADMET: Excretion

Clearance (CL): 2.927 Half-life (T1/2): 0.752

ADMET: Toxicity

hERG Blockers: 0.565 Human Hepatotoxicity (H-HT): 0.99
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.705
Rat Oral Acute Toxicity: 0.906 Maximum Recommended Daily Dose: 0.974
Skin Sensitization: 0.83 Carcinogencity: 0.084
Eye Corrosion: 0.012 Eye Irritation: 0.031
Respiratory Toxicity: 0.972
*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
ENC005994 0.705 D05QDC 0.261
ENC005765 0.663 D0B1IP 0.238
ENC005764 0.663 D0FG6M 0.211
ENC001850 0.538 D0Q0PR 0.198
ENC005399 0.450 D0W2EK 0.190
ENC005400 0.433 D0E9KA 0.190
ENC003443 0.373 D06TQZ 0.180
ENC005401 0.341 D02DGU 0.176
ENC004633 0.287 D0G3PI 0.176
ENC005951 0.284 D00DKK 0.176
*Note: the compound similarity was calculated by RDKIT.