Natural Product: ENC004064

NPs Basic Information

Download MOL File
Name
Gartryprostatin A
Molecular Formula C26H31N3O5
IUPAC Name*
(1R,13S,16S,22S,25S)-25-(hydroxymethyl)-7,7,26,26-tetramethyl-6,24-dioxa-12,14,20-triazaheptacyclo[11.10.3.01,13.02,11.05,10.014,22.016,20]hexacosa-2(11),3,5(10),8-tetraene-15,21-dione
SMILES
CC1(C=CC2=C(O1)C=CC3=C2N[C@]45[C@]3(C[C@@H]6N4C(=O)[C@@H]7CCCN7C6=O)O[C@@H](C5(C)C)CO)C
InChI
InChI=1S/C26H31N3O5/c1-23(2)10-9-14-18(33-23)8-7-15-20(14)27-26-24(3,4)19(13-30)34-25(15,26)12-17-21(31)28-11-5-6-16(28)22(32)29(17)26/h7-10,16-17,19,27,30H,5-6,11-13H2,1-4H3/t16-,17-,19+,25+,26-/m0/s1
InChIKey
GDPYDDDGSDRKSQ-LKNHIBEUSA-N
Synonyms
Gartryprostatin A
CAS NA
PubChem CID 146682776
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyrroloindoles
          • Direct Parent: Pyrroloindoles

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: 465.5 ALogp: 2.0
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 91.3 Aromatic Rings: 7
Heavy Atoms: 34 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.054 MDCK Permeability: 0.00002900
Pgp-inhibitor: 0.995 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.881
30% Bioavailability (F30%): 0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.129 Plasma Protein Binding (PPB): 86.10%
Volume Distribution (VD): 1.348 Fu: 15.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.292 CYP2C19-substrate: 0.848
CYP2C9-inhibitor: 0.786 CYP2C9-substrate: 0.327
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.162
CYP3A4-inhibitor: 0.958 CYP3A4-substrate: 0.95

ADMET: Excretion

Clearance (CL): 7.614 Half-life (T1/2): 0.148

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.892
Drug-inuced Liver Injury (DILI): 0.961 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.969 Maximum Recommended Daily Dose: 0.941
Skin Sensitization: 0.385 Carcinogencity: 0.978
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.715
*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
ENC004065 0.745 D02JNM 0.264
ENC004947 0.745 D06YFA 0.259
ENC002365 0.632 D02IQY 0.251
ENC002535 0.465 D01TSI 0.246
ENC002052 0.454 D0W7RJ 0.244
ENC002366 0.438 D02QJH 0.240
ENC002534 0.438 D0V3ZA 0.239
ENC002536 0.438 D0SP3D 0.232
ENC002538 0.436 D09NNH 0.232
ENC004071 0.433 D0I5DS 0.226
*Note: the compound similarity was calculated by RDKIT.