Natural Product: ENC003194

NPs Basic Information

Download MOL File
Name
Palmarumycin B1
Molecular Formula C20H16O8
IUPAC Name*
(1R,5S,6S,7S,8S,9R)-5,7,8,9-tetrahydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
SMILES
C1=CC2=C3C(=C1)OC4([C@@H]([C@H]([C@@H]([C@@]56[C@@]4(O5)C(=O)C=C[C@@H]6O)O)O)O)OC3=CC=C2
InChI
InChI=1S/C20H16O8/c21-12-7-8-13(22)19-18(12,28-19)16(24)15(23)17(25)20(19)26-10-5-1-3-9-4-2-6-11(27-20)14(9)10/h1-8,12,15-17,21,23-25H/t12-,15-,16-,17+,18-,19-/m0/s1
InChIKey
VECNRBBJPZNVDG-SBIIOWDGSA-N
Synonyms
Palmarumycin B1; CHEMBL3342626
CAS NA
PubChem CID 101888369
ChEMBL ID CHEMBL3342626
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

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: 384.3 ALogp: -0.5
HBD: 4 HBA: 8
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 129.0 Aromatic Rings: 6
Heavy Atoms: 28 QED Weighted: 0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.61 MDCK Permeability: 0.00002920
Pgp-inhibitor: 0.005 Pgp-substrate: 0.984
Human Intestinal Absorption (HIA): 0.299 20% Bioavailability (F20%): 0.591
30% Bioavailability (F30%): 0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.52 Plasma Protein Binding (PPB): 86.06%
Volume Distribution (VD): 0.474 Fu: 2.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.04 CYP1A2-substrate: 0.869
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.727
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.063
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.182
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.426

ADMET: Excretion

Clearance (CL): 8.828 Half-life (T1/2): 0.682

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.982
Drug-inuced Liver Injury (DILI): 0.978 AMES Toxicity: 0.984
Rat Oral Acute Toxicity: 0.579 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.892 Carcinogencity: 0.958
Eye Corrosion: 0.003 Eye Irritation: 0.037
Respiratory Toxicity: 0.88
*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
ENC001999 0.784 D0Q3VE 0.273
ENC003195 0.736 D08CCE 0.252
ENC003196 0.717 D06TJJ 0.238
ENC003197 0.629 D0AZ8C 0.229
ENC003239 0.606 D01TNW 0.227
ENC002330 0.606 D08DFX 0.221
ENC002185 0.602 D06ALD 0.219
ENC003238 0.558 D09LDR 0.214
ENC003198 0.554 D00JRA 0.212
ENC001988 0.524 D04BNP 0.211
*Note: the compound similarity was calculated by RDKIT.