Natural Product: ENC004853

NPs Basic Information

Download MOL File
Name
GKK1032A2
Molecular Formula C32H41NO4
IUPAC Name*
13-ethenyl-19-hydroxy-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
SMILES
C=CC1(C)C=C(C)C2C3C(Oc4ccc(cc4)CC4(O)CC(C(=O)N4)C(=O)C31)C1C(C)CC(C)CC21C
InChI
InChI=1S/C32H41NO4/c1-7-30(5)14-19(4)24-23-26(30)27(34)22-16-32(36,33-29(22)35)15-20-8-10-21(11-9-20)37-28(23)25-18(3)12-17(2)13-31(24,25)6/h7-11,14,17-18,22-26,28,36H,1,12-13,15-16H2,2-6H3,(H,33,35)/t17-,18+,22+,23+,24-,25+,26+,28+,30+,31+,32-/m1/s1
InChIKey
IQOSMPPPZDUYCT-ZIEHWXONSA-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: 503.68 ALogp: 5.1
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 75.6 Aromatic Rings: 7
Heavy Atoms: 37 QED Weighted: 0.397

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.814 MDCK Permeability: 0.00008380
Pgp-inhibitor: 0.973 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.046
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.451 Plasma Protein Binding (PPB): 97.86%
Volume Distribution (VD): 1.661 Fu: 1.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.859
CYP2C19-inhibitor: 0.754 CYP2C19-substrate: 0.908
CYP2C9-inhibitor: 0.588 CYP2C9-substrate: 0.16
CYP2D6-inhibitor: 0.096 CYP2D6-substrate: 0.154
CYP3A4-inhibitor: 0.977 CYP3A4-substrate: 0.867

ADMET: Excretion

Clearance (CL): 15.852 Half-life (T1/2): 0.011

ADMET: Toxicity

hERG Blockers: 0.318 Human Hepatotoxicity (H-HT): 0.488
Drug-inuced Liver Injury (DILI): 0.657 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.997 Maximum Recommended Daily Dose: 0.924
Skin Sensitization: 0.029 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.943
*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
ENC004852 0.823 D0W2EK 0.233
ENC003349 0.772 D0E9KA 0.227
ENC003989 0.739 D0V4WD 0.224
ENC003503 0.714 D0I5DS 0.224
ENC003851 0.683 D0D2TN 0.224
ENC005320 0.667 D0F1EX 0.221
ENC003137 0.616 D09WYX 0.218
ENC005770 0.547 D0CZ1Q 0.215
ENC005366 0.449 D08PIQ 0.215
ENC003606 0.449 D04SFH 0.214
*Note: the compound similarity was calculated by RDKIT.