Natural Product: ENC005365

NPs Basic Information

Download MOL File
Name
didymellanosine
Molecular Formula C44H54N6O8
IUPAC Name*
28-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-1,22-dihydroxy-4,6,8,10,12,14-hexamethyl-2-oxa-24-azaheptacyclo[21.2.2.13,7.116,20.09,17.011,15.022,29]nonacosa-5,8,12,16,19,26-hexaen-25-one
SMILES
CC1=CC2(C)C(=C(C)C3C4CC(C)CC(C)C4C4Oc5ccc(cc5)CC5(O)NC(=O)C(=C(O)C2C43)C5Nc2ncnc3c2ncn3C2OC(CO)C(O)C2O)C1C
InChI
InChI=1S/C44H54N6O8/c1-18-11-19(2)27-25(12-18)28-22(5)31-21(4)20(3)13-43(31,6)32-29(28)37(27)57-24-9-7-23(8-10-24)14-44(56)38(30(35(32)53)41(55)49-44)48-39-33-40(46-16-45-39)50(17-47-33)42-36(54)34(52)26(15-51)58-42/h7-10,13,16-19,21,25-29,32,34,36-38,42,51-54,56H,11-12,14-15H2,1-6H3,(H,49,55)(H,45,46,48)/b35-30+/t18-,19+,21+,25-,26-,27-,28+,29+,32+,34-,36-,37-,38?,42-,43+,44-/m1/s1
InChIKey
WKXRHPPDRVJMSP-MUNFTDNXSA-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: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Eicosanoids
          • Direct Parent: Prostaglandins and relate

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: 794.95 ALogp: 3.9
HBD: 7 HBA: 13
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 204.3 Aromatic Rings: 11
Heavy Atoms: 58 QED Weighted: 0.181

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.625 MDCK Permeability: 0.00001050
Pgp-inhibitor: 0.99 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.119 20% Bioavailability (F20%): 0.021
30% Bioavailability (F30%): 0.043

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.019 Plasma Protein Binding (PPB): 96.81%
Volume Distribution (VD): 3.547 Fu: 3.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.809
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.42
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.077
CYP2D6-inhibitor: 0.083 CYP2D6-substrate: 0.023
CYP3A4-inhibitor: 0.909 CYP3A4-substrate: 0.894

ADMET: Excretion

Clearance (CL): 10.564 Half-life (T1/2): 0.008

ADMET: Toxicity

hERG Blockers: 0.158 Human Hepatotoxicity (H-HT): 0.502
Drug-inuced Liver Injury (DILI): 0.983 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 1 Maximum Recommended Daily Dose: 0.969
Skin Sensitization: 0.011 Carcinogencity: 0.029
Eye Corrosion: 0.003 Eye Irritation: 0.002
Respiratory Toxicity: 0.98
*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
ENC003606 0.534 D06IAR 0.280
ENC005366 0.534 D0NI0C 0.280
ENC003773 0.484 D06ACW 0.250
ENC003240 0.484 D0B8SV 0.247
ENC005135 0.359 D0XE1C 0.244
ENC005769 0.358 D0B8UJ 0.236
ENC005766 0.352 D0U3YU 0.236
ENC005768 0.345 D0TG7I 0.233
ENC003137 0.344 D0F2XQ 0.233
ENC005770 0.337 D0Q2QU 0.228
*Note: the compound similarity was calculated by RDKIT.