Natural Product: ENC003264

NPs Basic Information

Download MOL File
Name
(1R,2S,12R,15R)-1,2-dihydroxy-7-methoxy-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 C22H25N3O5
IUPAC Name*
(1R,2S,12R,15R)-1,2-dihydroxy-7-methoxy-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)O)C5=C(N2)C=C(C=C5)OC)C
InChI
InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19+,22-/m1/s1
InChIKey
CPHRCQUGNAGVIB-JWKLYUKHSA-N
Synonyms
cyclotryprostatin A
CAS NA
PubChem CID 102379065
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: 411.5 ALogp: 1.1
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 106.0 Aromatic Rings: 5
Heavy Atoms: 30 QED Weighted: 0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.152 MDCK Permeability: 0.00000552
Pgp-inhibitor: 0.985 Pgp-substrate: 0.942
Human Intestinal Absorption (HIA): 0.268 20% Bioavailability (F20%): 0.348
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.101 Plasma Protein Binding (PPB): 74.46%
Volume Distribution (VD): 1.34 Fu: 13.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.14
CYP2C19-inhibitor: 0.383 CYP2C19-substrate: 0.825
CYP2C9-inhibitor: 0.449 CYP2C9-substrate: 0.758
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.147
CYP3A4-inhibitor: 0.519 CYP3A4-substrate: 0.928

ADMET: Excretion

Clearance (CL): 5.202 Half-life (T1/2): 0.643

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.974
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.866 Maximum Recommended Daily Dose: 0.981
Skin Sensitization: 0.168 Carcinogencity: 0.173
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.954
*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 1.000 D06YFA 0.278
ENC003265 0.837 D0J4JM 0.270
ENC002064 0.769 D0G8NJ 0.268
ENC003013 0.732 D01TSI 0.256
ENC000837 0.673 D0P0RX 0.256
ENC002274 0.636 D02IQY 0.255
ENC002846 0.629 D0H4JM 0.254
ENC005479 0.600 D00XHD 0.250
ENC002260 0.595 D0SP3D 0.249
ENC002042 0.563 D09NNH 0.249
*Note: the compound similarity was calculated by RDKIT.