Natural Product: ENC002008

NPs Basic Information

Download MOL File
Name
Palmarumycin C12
Molecular Formula C20H14O6
IUPAC Name*
(1'aS,7'S,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7'-triol
SMILES
C1=CC2=C3C(=C1)OC4([C@@H]5[C@@H](O5)[C@H](C6=C(C=CC(=C64)O)O)O)OC3=CC=C2
InChI
InChI=1S/C20H14O6/c21-10-7-8-11(22)16-15(10)17(23)18-19(24-18)20(16)25-12-5-1-3-9-4-2-6-13(26-20)14(9)12/h1-8,17-19,21-23H/t17-,18-,19-/m0/s1
InChIKey
YUSPOKSZSCPJJV-FHWLQOOXSA-N
Synonyms
Palmarumycin C12; (1'As,7'S,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7'-triol; (2'S,3'S,4'S)-2',3'-Epoxy-2',3'-dihydrospiro[naphtho[1,8-de]-1,3-dioxin-2,1'(4'H)-naphthalene]-4',5',8'-triol
CAS NA
PubChem CID 10360496
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 350.3 ALogp: 2.3
HBD: 3 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 91.7 Aromatic Rings: 6
Heavy Atoms: 26 QED Weighted: 0.425

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.187 MDCK Permeability: 0.00003420
Pgp-inhibitor: 0.01 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.155

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.05 Plasma Protein Binding (PPB): 97.54%
Volume Distribution (VD): 0.516 Fu: 2.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.165 CYP1A2-substrate: 0.105
CYP2C19-inhibitor: 0.21 CYP2C19-substrate: 0.109
CYP2C9-inhibitor: 0.815 CYP2C9-substrate: 0.901
CYP2D6-inhibitor: 0.788 CYP2D6-substrate: 0.181
CYP3A4-inhibitor: 0.572 CYP3A4-substrate: 0.229

ADMET: Excretion

Clearance (CL): 7.716 Half-life (T1/2): 0.603

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.199
Drug-inuced Liver Injury (DILI): 0.909 AMES Toxicity: 0.953
Rat Oral Acute Toxicity: 0.896 Maximum Recommended Daily Dose: 0.097
Skin Sensitization: 0.941 Carcinogencity: 0.89
Eye Corrosion: 0.003 Eye Irritation: 0.882
Respiratory Toxicity: 0.9
*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
ENC003746 0.762 D06TJJ 0.301
ENC002639 0.682 D0AZ8C 0.281
ENC005549 0.670 D0Q5UQ 0.250
ENC005722 0.670 D0H6QU 0.245
ENC002038 0.656 D04AIT 0.243
ENC005548 0.582 D02FCQ 0.241
ENC002530 0.564 D08CCE 0.239
ENC003202 0.529 D02TJS 0.237
ENC003200 0.529 D0J7RK 0.234
ENC001112 0.526 D06ZEE 0.231
*Note: the compound similarity was calculated by RDKIT.