Natural Product: ENC005759

NPs Basic Information

Download MOL File
Name
Phomoparagin B
Molecular Formula C30H39NO5
IUPAC Name*
(15-benzyl-3,10-dihydroxy-5,7,12-trimethyl-11-methylidene-17-oxo-16-azatetracyclo[7.8.0.01,14.03,9]heptadec-4-en-18-yl)acetate
SMILES
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C2C=C(C)CC(C)CC(O)C2C3C1O
InChI
InChI=1S/C30H39NO5/c1-15-11-16(2)13-23(33)24-21(12-15)28(36-19(5)32)30-25(17(3)18(4)27(34)26(24)30)22(31-29(30)35)14-20-9-7-6-8-10-20/h6-10,12,16-17,21-28,33-34H,4,11,13-14H2,1-3,5H3,(H,31,35)/b15-12-/t16-,17-,21+,22+,23-,24-,25+,26+,27-,28-,30-/m1/s1
InChIKey
XBTAAHRUEOXMHK-VMJJFKNVSA-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: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 493.64 ALogp: 3.4
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 5
Heavy Atoms: 36 QED Weighted: 0.434

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.98 MDCK Permeability: 0.00006600
Pgp-inhibitor: 0.006 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.534 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.538 Plasma Protein Binding (PPB): 80.61%
Volume Distribution (VD): 1.283 Fu: 9.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.09
CYP2C19-inhibitor: 0.054 CYP2C19-substrate: 0.234
CYP2C9-inhibitor: 0.066 CYP2C9-substrate: 0.205
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.614 CYP3A4-substrate: 0.538

ADMET: Excretion

Clearance (CL): 5.243 Half-life (T1/2): 0.018

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.614
Drug-inuced Liver Injury (DILI): 0.849 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.988 Maximum Recommended Daily Dose: 0.906
Skin Sensitization: 0.023 Carcinogencity: 0.04
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.952
*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
ENC003937 0.810 D05VQI 0.252
ENC005760 0.621 D0TB8C 0.248
ENC004745 0.610 D06VFO 0.248
ENC006060 0.602 D06CWH 0.245
ENC003763 0.574 D0IN7I 0.241
ENC005175 0.574 D0SP3D 0.241
ENC005506 0.574 D09NNH 0.240
ENC006059 0.568 D0V3ZA 0.240
ENC004341 0.568 D0R1BD 0.237
ENC004468 0.559 D01TSI 0.233
*Note: the compound similarity was calculated by RDKIT.