Natural Product: ENC003803

NPs Basic Information

Download MOL File
Name
Peyronellin B
Molecular Formula C28H38O6
IUPAC Name*
3-[[(1R,2S,5R,6S)-6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl]-4-hydroxy-6-methylpyran-2-one
SMILES
CC1=CC[C@@H]2[C@@]([C@H]1C[C@]34[C@@H](C=C([C@@H]([C@H]3O4)O)CC5=C(C=C(OC5=O)C)O)O)(CCCC2(C)C)C
InChI
InChI=1S/C28H38O6/c1-15-7-8-21-26(3,4)9-6-10-27(21,5)19(15)14-28-22(30)13-17(23(31)24(28)34-28)12-18-20(29)11-16(2)33-25(18)32/h7,11,13,19,21-24,29-31H,6,8-10,12,14H2,1-5H3/t19-,21-,22+,23-,24+,27+,28-/m0/s1
InChIKey
KMTGZPFWHXUAFC-PVVZZRODSA-N
Synonyms
Peyronellin B
CAS NA
PubChem CID 139588567
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 470.6 ALogp: 3.5
HBD: 3 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 99.5 Aromatic Rings: 5
Heavy Atoms: 34 QED Weighted: 0.433

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.827 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.127 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.988
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.046 Plasma Protein Binding (PPB): 89.46%
Volume Distribution (VD): 1.875 Fu: 7.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.039 CYP1A2-substrate: 0.511
CYP2C19-inhibitor: 0.089 CYP2C19-substrate: 0.597
CYP2C9-inhibitor: 0.543 CYP2C9-substrate: 0.873
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.82
CYP3A4-inhibitor: 0.424 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 7.101 Half-life (T1/2): 0.119

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.725
Drug-inuced Liver Injury (DILI): 0.245 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.907 Maximum Recommended Daily Dose: 0.771
Skin Sensitization: 0.179 Carcinogencity: 0.226
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.98
*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
ENC003420 0.658 D0S0NK 0.272
ENC005585 0.562 D04VIS 0.248
ENC003421 0.527 D02JNM 0.232
ENC003295 0.333 D0W2EK 0.230
ENC005922 0.330 D0E9KA 0.224
ENC003214 0.325 D0Y2YP 0.221
ENC001075 0.321 D0D2TN 0.221
ENC003350 0.300 D08PIQ 0.221
ENC003422 0.299 D02QJH 0.218
ENC004109 0.299 D04QNO 0.218
*Note: the compound similarity was calculated by RDKIT.