Natural Product: ENC002169

NPs Basic Information

Download MOL File
Name
Dehydroxynocardamine
Molecular Formula C27H48N6O8
IUPAC Name*
1,12-dihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
SMILES
C1CCNC(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCC1)O)O
InChI
InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37)
InChIKey
ABHHIGWFFMCQOC-UHFFFAOYSA-N
Synonyms
dehydroxynocardamine; 1,12-dihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone; 292862-78-3; Terragine E; CHEMBL463548; ACon0_001493; CHEBI:181218; DTXSID301345876; ZINC28539727; NCGC00381071-01!1,12-dihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone
CAS 292862-78-3
PubChem CID 11606728
ChEMBL ID CHEMBL463548
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolactams

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: 584.7 ALogp: -1.9
HBD: 6 HBA: 8
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 198.0 Aromatic Rings: 1
Heavy Atoms: 41 QED Weighted: 0.228

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.426 MDCK Permeability: 0.00003190
Pgp-inhibitor: 0.013 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.998 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 23.37%
Volume Distribution (VD): 1.397 Fu: 69.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.041
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.035
CYP2C9-inhibitor: 0.101 CYP2C9-substrate: 0.785
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.055
CYP3A4-inhibitor: 0.111 CYP3A4-substrate: 0.007

ADMET: Excretion

Clearance (CL): 8.244 Half-life (T1/2): 0.26

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.241
Drug-inuced Liver Injury (DILI): 0.017 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.863 Maximum Recommended Daily Dose: 0.149
Skin Sensitization: 0.157 Carcinogencity: 0.001
Eye Corrosion: 0.003 Eye Irritation: 0.044
Respiratory Toxicity: 0.001
*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
ENC000942 0.841 D0L5RW 0.205
ENC001146 0.224 D00SBN 0.182
ENC001017 0.222 D04APR 0.178
ENC001147 0.214 D0S5NG 0.177
ENC005563 0.203 D0F9GE 0.171
ENC000840 0.200 D07XVN 0.168
ENC004418 0.198 D0Z8HG 0.163
ENC001527 0.196 D09GFL 0.161
ENC000893 0.194 D07HOB 0.161
ENC005007 0.193 D09ZIO 0.156
*Note: the compound similarity was calculated by RDKIT.