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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.