Natural Product: ENC003182

NPs Basic Information

Download MOL File
Name
(1R,17R)-3,7,9-trihydroxy-17-methyl-16,18-dioxapentacyclo[15.2.2.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
Molecular Formula C20H16O7
IUPAC Name*
(1R,17R)-3,7,9-trihydroxy-17-methyl-16,18-dioxapentacyclo[15.2.2.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILES
C[C@@]12CC[C@@H](CO1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O
InChI
InChI=1S/C20H16O7/c1-20-3-2-8(7-26-20)14-13(27-20)6-11-16(18(14)24)19(25)15-10(17(11)23)4-9(21)5-12(15)22/h4-6,8,21-22,24H,2-3,7H2,1H3/t8-,20+/m0/s1
InChIKey
VDUWMFOCSYSODX-FFVOIRBGSA-N
Synonyms
Paeciloquinone E
CAS NA
PubChem CID 101679484
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 368.3 ALogp: 2.8
HBD: 3 HBA: 7
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 6
Heavy Atoms: 27 QED Weighted: 0.557

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.189 MDCK Permeability: 0.00001140
Pgp-inhibitor: 0.011 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.868 20% Bioavailability (F20%): 0.639
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 97.29%
Volume Distribution (VD): 0.513 Fu: 7.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.871 CYP1A2-substrate: 0.702
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.582 CYP2C9-substrate: 0.359
CYP2D6-inhibitor: 0.201 CYP2D6-substrate: 0.187
CYP3A4-inhibitor: 0.113 CYP3A4-substrate: 0.07

ADMET: Excretion

Clearance (CL): 9.714 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.192
Drug-inuced Liver Injury (DILI): 0.932 AMES Toxicity: 0.687
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.914
Skin Sensitization: 0.952 Carcinogencity: 0.753
Eye Corrosion: 0.003 Eye Irritation: 0.896
Respiratory Toxicity: 0.275
*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
ENC001429 0.765 D07MGA 0.320
ENC004746 0.693 D0K8KX 0.286
ENC000843 0.629 D01XDL 0.281
ENC004539 0.628 D01XWG 0.281
ENC000864 0.585 D0C9XJ 0.275
ENC003823 0.543 D07VLY 0.275
ENC002439 0.534 D04AIT 0.267
ENC002273 0.529 D0AZ8C 0.263
ENC000935 0.528 D01UBX 0.258
ENC000094 0.518 D0T8EH 0.258
*Note: the compound similarity was calculated by RDKIT.