Natural Product: ENC003265

NPs Basic Information

Download MOL File
Name
(1R,2S,12R,15R)-1-hydroxy-2,7-dimethoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Molecular Formula C23H27N3O5
IUPAC Name*
(1R,2S,12R,15R)-1-hydroxy-2,7-dimethoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILES
CC(=C[C@@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@H]4CCCN4C3=O)O)OC)C5=C(N2)C=C(C=C5)OC)C
InChI
InChI=1S/C23H27N3O5/c1-12(2)10-17-19-18(14-8-7-13(30-3)11-15(14)24-19)20(31-4)23(29)22(28)25-9-5-6-16(25)21(27)26(17)23/h7-8,10-11,16-17,20,24,29H,5-6,9H2,1-4H3/t16-,17-,20+,23-/m1/s1
InChIKey
DARSEBUZHJPBHI-TVLQYADYSA-N
Synonyms
CYCLOTRYPROSTATIN B
CAS NA
PubChem CID 102379066
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyridoindoles
          • Direct Parent: Beta carbolines

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: 425.5 ALogp: 1.6
HBD: 2 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 95.1 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.737

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.833 MDCK Permeability: 0.00000834
Pgp-inhibitor: 0.999 Pgp-substrate: 0.928
Human Intestinal Absorption (HIA): 0.213 20% Bioavailability (F20%): 0.267
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.105 Plasma Protein Binding (PPB): 75.54%
Volume Distribution (VD): 1.276 Fu: 11.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.266
CYP2C19-inhibitor: 0.395 CYP2C19-substrate: 0.863
CYP2C9-inhibitor: 0.44 CYP2C9-substrate: 0.353
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.153
CYP3A4-inhibitor: 0.687 CYP3A4-substrate: 0.935

ADMET: Excretion

Clearance (CL): 5.71 Half-life (T1/2): 0.635

ADMET: Toxicity

hERG Blockers: 0.038 Human Hepatotoxicity (H-HT): 0.98
Drug-inuced Liver Injury (DILI): 0.986 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.591 Maximum Recommended Daily Dose: 0.943
Skin Sensitization: 0.22 Carcinogencity: 0.181
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.94
*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
ENC001958 0.837 D0J4JM 0.296
ENC003264 0.837 D0G8NJ 0.293
ENC002846 0.740 D06YFA 0.281
ENC002064 0.640 D02IQY 0.258
ENC002274 0.618 D01XNB 0.254
ENC001060 0.618 D0C6DT 0.254
ENC003013 0.613 D01TSI 0.251
ENC000837 0.596 D09HDR 0.250
ENC005479 0.555 D0P0RX 0.250
ENC002042 0.547 D00XHD 0.244
*Note: the compound similarity was calculated by RDKIT.