Natural Product: ENC004756

NPs Basic Information

Download MOL File
Name
Diaporine A
Molecular Formula C30H22O14
IUPAC Name*
14-(2,9-dihydroxy-12-methoxy-5-methyl-7,11-dioxo-4,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,5,8-tetraen-14-yl)-2,9-dihydroxy-12-methoxy-5-methyl-4,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,5,8-tetraene-7,11-dione
SMILES
COC12OC1(C13OC1(OC)C(=O)c1cc4oc(C)cc(=O)c4c(O)c1C3O)C(O)c1c(cc3oc(C)cc(=O)c3c1O)C2=O
InChI
InChI=1S/C30H22O14/c1-9-5-13(31)19-15(41-9)7-11-17(21(19)33)25(37)27(29(39-3,43-27)23(11)35)28-26(38)18-12(24(36)30(28,40-4)44-28)8-16-20(22(18)34)14(32)6-10(2)42-16/h5-8,25-26,33-34,37-38H,1-4H3/t25-,26-,27+,28?,29+,30?/m1/s1
InChIKey
LRQHODJQXLXCSC-RKCUPODSSA-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: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: Naphthopyranones
          • Direct Parent: Naphthopyranones

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: 606.49 ALogp: 1.3
HBD: 4 HBA: 14
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 219.0 Aromatic Rings: 8
Heavy Atoms: 44 QED Weighted: 0.245

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.761 MDCK Permeability: 0.00000993
Pgp-inhibitor: 0.304 Pgp-substrate: 0.994
Human Intestinal Absorption (HIA): 0.964 20% Bioavailability (F20%): 0.527
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.068 Plasma Protein Binding (PPB): 71.72%
Volume Distribution (VD): 0.846 Fu: 17.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.993
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.034
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.163
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.939

ADMET: Excretion

Clearance (CL): 1.364 Half-life (T1/2): 0.027

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.108
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.672
Rat Oral Acute Toxicity: 0.923 Maximum Recommended Daily Dose: 0.784
Skin Sensitization: 0.356 Carcinogencity: 0.986
Eye Corrosion: 0.003 Eye Irritation: 0.056
Respiratory Toxicity: 0.085
*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
ENC000922 0.387 D06GCK 0.260
ENC001501 0.372 D0FX2Q 0.240
ENC002093 0.372 D04ITO 0.234
ENC000912 0.363 D03RTK 0.226
ENC003507 0.363 D0G7IY 0.222
ENC003154 0.356 D04AIT 0.219
ENC004244 0.343 D01XWG 0.219
ENC003641 0.343 D0G4KG 0.218
ENC002002 0.333 D06NSS 0.215
ENC001411 0.331 D0G3DL 0.213
*Note: the compound similarity was calculated by RDKIT.