Natural Product: ENC004764

NPs Basic Information

Download MOL File
Name
Dicernadrol C
Molecular Formula C38H38O16
IUPAC Name*
[4-acetyloxy-7-[5-acetyloxy-10a-(acetyloxymethyl)-1,8-dihydroxy-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl]-1,8-dihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthen-4a-yl]methylacetate
SMILES
CC(=O)OCC12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)CC(C)C(OC(C)=O)C4(COC(C)=O)O5)c(O)c3C(=O)C1=C(O)CC(C)C2OC(C)=O
InChI
InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m0/s1
InChIKey
LYWOIRXBEDUAPM-CMDKCIDSSA-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 750.71 ALogp: 4.1
HBD: 4 HBA: 16
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 238.7 Aromatic Rings: 6
Heavy Atoms: 54 QED Weighted: 0.222

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.293 MDCK Permeability: 0.00005370
Pgp-inhibitor: 0.972 Pgp-substrate: 0.869
Human Intestinal Absorption (HIA): 0.889 20% Bioavailability (F20%): 0.067
30% Bioavailability (F30%): 0.541

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 82.17%
Volume Distribution (VD): 0.405 Fu: 18.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.036
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.12 CYP2C9-substrate: 0.24
CYP2D6-inhibitor: 0.187 CYP2D6-substrate: 0.096
CYP3A4-inhibitor: 0.576 CYP3A4-substrate: 0.286

ADMET: Excretion

Clearance (CL): 1.18 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.968
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.999 Maximum Recommended Daily Dose: 0.085
Skin Sensitization: 0.023 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.043
*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
ENC002105 0.825 D07IPB 0.268
ENC005075 0.802 D0T5XN 0.258
ENC001969 0.749 D01XDL 0.258
ENC001973 0.721 D01XWG 0.258
ENC005074 0.701 D0Q0PR 0.256
ENC001968 0.678 D07VLY 0.248
ENC005070 0.665 D0C9XJ 0.248
ENC002870 0.651 D0FX2Q 0.246
ENC001991 0.624 D01UBX 0.245
ENC002978 0.587 D0N1FS 0.244
*Note: the compound similarity was calculated by RDKIT.