Natural Product: ENC002360

NPs Basic Information

Download MOL File
Name
daldinone C
Molecular Formula C20H16O5
IUPAC Name*
(2R,11S,12S)-2,7,17-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaene-9,15-dione
SMILES
C1CC(=O)C2=C(C=CC3=C2[C@@H]1[C@H]4[C@@]3(C5=C(C(=O)C4)C(=CC=C5)O)O)O
InChI
InChI=1S/C20H16O5/c21-13-3-1-2-10-18(13)16(24)8-12-9-4-6-14(22)19-15(23)7-5-11(17(9)19)20(10,12)25/h1-3,5,7,9,12,21,23,25H,4,6,8H2/t9-,12-,20-/m0/s1
InChIKey
OYRYUFABCKQXTO-TVLKGPQESA-N
Synonyms
daldinone C; (2R,11S,12S)-2,7,17-Trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(20),3(8),4,6,16,18-hexaene-9,15-dione
CAS NA
PubChem CID 16104916
ChEMBL ID CHEMBL375524
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Fluorenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Fluorenes

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: 336.3 ALogp: 2.4
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 5
Heavy Atoms: 25 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.032 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.022 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.754 20% Bioavailability (F20%): 0.977
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.348 Plasma Protein Binding (PPB): 90.88%
Volume Distribution (VD): 0.972 Fu: 7.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.548 CYP1A2-substrate: 0.519
CYP2C19-inhibitor: 0.566 CYP2C19-substrate: 0.097
CYP2C9-inhibitor: 0.734 CYP2C9-substrate: 0.829
CYP2D6-inhibitor: 0.75 CYP2D6-substrate: 0.259
CYP3A4-inhibitor: 0.62 CYP3A4-substrate: 0.336

ADMET: Excretion

Clearance (CL): 0.683 Half-life (T1/2): 0.094

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.227
Drug-inuced Liver Injury (DILI): 0.739 AMES Toxicity: 0.797
Rat Oral Acute Toxicity: 0.448 Maximum Recommended Daily Dose: 0.836
Skin Sensitization: 0.732 Carcinogencity: 0.772
Eye Corrosion: 0.003 Eye Irritation: 0.191
Respiratory Toxicity: 0.236
*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
ENC003960 0.556 D0H6QU 0.337
ENC002281 0.543 D08NQZ 0.328
ENC003961 0.522 D05AFR 0.301
ENC002122 0.522 D0J2NK 0.300
ENC005389 0.511 D07MGA 0.297
ENC000835 0.511 D0R9WP 0.294
ENC003958 0.490 D08LTU 0.287
ENC003957 0.490 D0S0LZ 0.283
ENC003959 0.489 D0H1AR 0.283
ENC003252 0.455 D0R6RC 0.268
*Note: the compound similarity was calculated by RDKIT.