NPs Basic Information

Name
fragiformin B
Molecular Formula C28H35NO4
IUPAC Name*
16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
SMILES
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(=O)C=CC(C)(O)CC(C)CC=CC3C1O
InChI
InChI=1S/C28H35NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-22,24-25,31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,24-,25+,27-,28+/m0/s1
InChIKey
NVBACLQLVNIJSN-ZJJDTLEMSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 449.59 ALogp: 3.4
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 86.6 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.468

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.831 MDCK Permeability: 0.00012586
Pgp-inhibitor: 0.012 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.925 Plasma Protein Binding (PPB): 88.94%
Volume Distribution (VD): 1.722 Fu: 9.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.365
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.793
CYP2C9-inhibitor: 0.117 CYP2C9-substrate: 0.364
CYP2D6-inhibitor: 0.183 CYP2D6-substrate: 0.06
CYP3A4-inhibitor: 0.923 CYP3A4-substrate: 0.743

ADMET: Excretion

Clearance (CL): 10.938 Half-life (T1/2): 0.029

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.14
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.922 Maximum Recommended Daily Dose: 0.859
Skin Sensitization: 0.319 Carcinogencity: 0.715
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.939
*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
ENC004243 0.750 D06CWH 0.284
ENC004468 0.712 D0V3ZA 0.274
ENC003685 0.682 D0SP3D 0.273
ENC004544 0.667 D01TSI 0.266
ENC004918 0.667 D09NNH 0.266
ENC005132 0.640 D0D7KC 0.254
ENC002174 0.637 D0I0DL 0.250
ENC006133 0.622 D0Z9NZ 0.248
ENC004026 0.613 D0W7RJ 0.242
ENC003169 0.611 D0R1BD 0.242
*Note: the compound similarity was calculated by RDKIT.