Natural Product: ENC002185

NPs Basic Information

Download MOL File
Name
Palmarumycin C15
Molecular Formula C20H16O7
IUPAC Name*
(1'R,2'R,3'S,5'S,7'R,11'R)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8',11'-triol
SMILES
C1=CC2=C3C(=C1)OC4([C@@H]5[C@@H](O5)[C@H]([C@]67[C@]4(O6)C(C=C[C@H]7O)O)O)OC3=CC=C2
InChI
InChI=1S/C20H16O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12-13,15-17,21-23H/t12-,13?,15+,16-,17+,18-,19-/m1/s1
InChIKey
XYDXCACUXWHZSX-LYYLEWAKSA-N
Synonyms
Palmarumycin C15
CAS NA
PubChem CID 11726507
ChEMBL ID NA
*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: 368.3 ALogp: 0.1
HBD: 3 HBA: 7
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 7
Heavy Atoms: 27 QED Weighted: 0.463

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.707 MDCK Permeability: 0.00003440
Pgp-inhibitor: 0.007 Pgp-substrate: 0.695
Human Intestinal Absorption (HIA): 0.456 20% Bioavailability (F20%): 0.251
30% Bioavailability (F30%): 0.849

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.911 Plasma Protein Binding (PPB): 91.69%
Volume Distribution (VD): 0.589 Fu: 3.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.054 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.377
CYP2C9-inhibitor: 0.06 CYP2C9-substrate: 0.069
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.395
CYP3A4-inhibitor: 0.142 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 9.719 Half-life (T1/2): 0.681

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.995
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.675
Rat Oral Acute Toxicity: 0.778 Maximum Recommended Daily Dose: 0.78
Skin Sensitization: 0.113 Carcinogencity: 0.141
Eye Corrosion: 0.003 Eye Irritation: 0.03
Respiratory Toxicity: 0.959
*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
ENC003196 0.784 D0Q3VE 0.227
ENC001988 0.733 D08CCE 0.221
ENC001999 0.714 D01TNW 0.219
ENC003239 0.663 D08DFX 0.213
ENC002330 0.663 D06ALD 0.212
ENC003238 0.610 D06TJJ 0.210
ENC003194 0.602 D06BQU 0.209
ENC003197 0.570 D00JRA 0.204
ENC003195 0.524 D0O6IZ 0.200
ENC003442 0.500 D0AZ8C 0.197
*Note: the compound similarity was calculated by RDKIT.