Natural Product: ENC001988

NPs Basic Information

Download MOL File
Name
Palmarumycin C16
Molecular Formula C20H18O7
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]dodecane]-2',8',11'-triol
SMILES
C1CC([C@]23[C@]([C@@H]1O)(O2)[C@@H]([C@H]4[C@@H](C35OC6=CC=CC7=C6C(=CC=C7)O5)O4)O)O
InChI
InChI=1S/C20H18O7/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/h1-6,12-13,15-17,21-23H,7-8H2/t12-,13?,15+,16-,17+,18-,19-/m1/s1
InChIKey
QCIVQEKYSGBTOX-LYYLEWAKSA-N
Synonyms
Palmarumycin C16
CAS NA
PubChem CID 10248564
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: 370.4 ALogp: 0.4
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: 0.591

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.598 MDCK Permeability: 0.00003210
Pgp-inhibitor: 0.008 Pgp-substrate: 0.984
Human Intestinal Absorption (HIA): 0.341 20% Bioavailability (F20%): 0.141
30% Bioavailability (F30%): 0.814

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.927 Plasma Protein Binding (PPB): 91.17%
Volume Distribution (VD): 0.58 Fu: 3.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.156
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.367
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.06
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.365
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 10.979 Half-life (T1/2): 0.644

ADMET: Toxicity

hERG Blockers: 0.086 Human Hepatotoxicity (H-HT): 0.996
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.533
Rat Oral Acute Toxicity: 0.774 Maximum Recommended Daily Dose: 0.891
Skin Sensitization: 0.637 Carcinogencity: 0.552
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.966
*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
ENC003197 0.784 D06ALD 0.230
ENC002185 0.733 D0Q3VE 0.227
ENC002330 0.681 D00JRA 0.214
ENC003239 0.681 D0Z1FX 0.212
ENC003238 0.626 D0O6IZ 0.212
ENC001999 0.625 D01TNW 0.209
ENC003195 0.602 D06BQU 0.209
ENC003196 0.570 D0W6KM 0.200
ENC003194 0.524 D08CCE 0.200
ENC003198 0.486 D08DFX 0.196
*Note: the compound similarity was calculated by RDKIT.