Natural Product: ENC003673

NPs Basic Information

Download MOL File
Name
Penicibrocazine A
Molecular Formula C19H24N2O6S
IUPAC Name*
(1R,4S,5S,9S,11S,14S,15S,19R)-5,15-dihydroxy-1-methylsulfanyl-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,8,12,18-tetrone
SMILES
CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@@H]4C[C@H]5[C@H](N4C2=O)[C@H](CCC5=O)O)[C@H](CCC3=O)O
InChI
InChI=1S/C19H24N2O6S/c1-28-19-7-9-12(23)3-5-14(25)16(9)21(19)17(26)10-6-8-11(22)2-4-13(24)15(8)20(10)18(19)27/h8-10,13-16,24-25H,2-7H2,1H3/t8-,9+,10+,13+,14+,15+,16+,19-/m1/s1
InChIKey
FVIIUOKQRWILTI-YHDCQKTBSA-N
Synonyms
Penicibrocazine A
CAS NA
PubChem CID 139585942
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 408.5 ALogp: -1.5
HBD: 2 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 141.0 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.616

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.938 MDCK Permeability: 0.00001140
Pgp-inhibitor: 0.048 Pgp-substrate: 0.195
Human Intestinal Absorption (HIA): 0.594 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 41.28%
Volume Distribution (VD): 0.455 Fu: 60.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.103
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.375
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.179
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.951

ADMET: Excretion

Clearance (CL): 7.932 Half-life (T1/2): 0.929

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.55
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.797 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.338 Carcinogencity: 0.743
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.02
*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
ENC003671 0.674 D0I1LH 0.231
ENC002661 0.674 D04SFH 0.229
ENC003617 0.583 D0Z1FX 0.225
ENC003596 0.514 D00YWP 0.218
ENC003809 0.281 D0IX6I 0.213
ENC003573 0.272 D0KR5B 0.213
ENC004418 0.254 D0Z4ZT 0.213
ENC005146 0.246 D0T0LU 0.208
ENC005140 0.246 D00ZFP 0.207
ENC005142 0.242 D0H4JM 0.206
*Note: the compound similarity was calculated by RDKIT.