Natural Product: ENC003738

NPs Basic Information

Download MOL File
Name
Peniciadametizine B
Molecular Formula C22H26N2O9S
IUPAC Name*
(3Z,6aS,7R,10R,10aS,11aR)-7,10,10a-trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-2-methyl-11a-methylsulfanyl-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione
SMILES
CN1/C(=C\C2=C(C(=C(C=C2)OC)OC)O)/C(=O)N3[C@](C1=O)(C[C@@]4([C@@H](C=C[C@H]([C@@H]4O3)O)O)O)SC
InChI
InChI=1S/C22H26N2O9S/c1-23-12(9-11-5-7-14(31-2)17(32-3)16(11)27)19(28)24-22(34-4,20(23)29)10-21(30)15(26)8-6-13(25)18(21)33-24/h5-9,13,15,18,25-27,30H,10H2,1-4H3/b12-9-/t13-,15-,18+,21+,22-/m1/s1
InChIKey
HBXKCYHTTYDURW-WDJDBVHOSA-N
Synonyms
Peniciadametizine B
CAS NA
PubChem CID 139587353
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 494.5 ALogp: -0.3
HBD: 4 HBA: 10
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 175.0 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.339

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.397 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.836 Pgp-substrate: 0.55
Human Intestinal Absorption (HIA): 0.944 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.489 Plasma Protein Binding (PPB): 75.63%
Volume Distribution (VD): 0.969 Fu: 13.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.95
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.858
CYP2C9-inhibitor: 0.122 CYP2C9-substrate: 0.823
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.169
CYP3A4-inhibitor: 0.168 CYP3A4-substrate: 0.928

ADMET: Excretion

Clearance (CL): 4.563 Half-life (T1/2): 0.82

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.559
Drug-inuced Liver Injury (DILI): 0.947 AMES Toxicity: 0.736
Rat Oral Acute Toxicity: 0.155 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.307 Carcinogencity: 0.864
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.083
*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
ENC004283 0.613 D03DIG 0.281
ENC004282 0.613 D06GCK 0.268
ENC003539 0.610 D0L1JW 0.265
ENC004276 0.589 D04TDQ 0.255
ENC003659 0.538 D01XWG 0.250
ENC003546 0.532 D0F4ZY 0.243
ENC003549 0.529 D01FFA 0.239
ENC003545 0.525 D07VLY 0.238
ENC004280 0.513 D0C9XJ 0.238
ENC004281 0.513 D09DHY 0.237
*Note: the compound similarity was calculated by RDKIT.