Natural Product: ENC003195

NPs Basic Information

Download MOL File
Name
Palmarumycin B2
Molecular Formula C20H18O8
IUPAC Name*
(1R,5R,6S,7S,8S,9R)-5,7,8,9-tetrahydroxyspiro[11-oxatricyclo[4.4.1.01,6]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
SMILES
C1CC(=O)[C@@]23[C@@]([C@@H]1O)(O2)[C@H]([C@@H]([C@H](C34OC5=CC=CC6=C5C(=CC=C6)O4)O)O)O
InChI
InChI=1S/C20H18O8/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/h1-6,12,15-17,21,23-25H,7-8H2/t12-,15+,16+,17-,18+,19+/m1/s1
InChIKey
LEEKHHGNSCDKGR-LLZAJZRGSA-N
Synonyms
Palmarumycin B2; CHEMBL3342633
CAS NA
PubChem CID 101888370
ChEMBL ID CHEMBL3342633
*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: 386.4 ALogp: -0.6
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: 0.468

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.847 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.003 Pgp-substrate: 0.989
Human Intestinal Absorption (HIA): 0.535 20% Bioavailability (F20%): 0.245
30% Bioavailability (F30%): 0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.549 Plasma Protein Binding (PPB): 91.48%
Volume Distribution (VD): 0.431 Fu: 2.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.465
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.642
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.113
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.188

ADMET: Excretion

Clearance (CL): 6.555 Half-life (T1/2): 0.564

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.994
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.922
Rat Oral Acute Toxicity: 0.312 Maximum Recommended Daily Dose: 0.526
Skin Sensitization: 0.609 Carcinogencity: 0.943
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.872
*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
ENC003194 0.736 D0Q3VE 0.273
ENC003197 0.717 D06ALD 0.237
ENC002330 0.656 D08CCE 0.230
ENC003239 0.656 D00JRA 0.223
ENC003196 0.629 D06TJJ 0.218
ENC003238 0.604 D01TNW 0.217
ENC001988 0.602 D0AZ8C 0.212
ENC001999 0.570 D0O6IZ 0.210
ENC003198 0.570 D06BQU 0.207
ENC003291 0.545 D08DFX 0.203
*Note: the compound similarity was calculated by RDKIT.