Natural Product: ENC005548

NPs Basic Information

Download MOL File
Name
palmarumycin C6
Molecular Formula C19H12O5
IUPAC Name*
4',7'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-2H-indene]-1'-one
SMILES
O=C1CC2(Oc3cccc4cccc(c34)O2)c2c(O)ccc(O)c21
InChI
InChI=1S/C19H12O5/c20-11-7-8-12(21)18-17(11)13(22)9-19(18)23-14-5-1-3-10-4-2-6-15(24-19)16(10)14/h1-8,20-21H,9H2
InChIKey
NLXZERAARWDGRG-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Indanes
        • Subclass: Indanones
          • Direct Parent: Indanones

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: 320.3 ALogp: 3.5
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 5
Heavy Atoms: 24 QED Weighted: 0.607

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.887 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.01 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.027
30% Bioavailability (F30%): 0.175

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.05 Plasma Protein Binding (PPB): 98.13%
Volume Distribution (VD): 0.506 Fu: 1.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.921 CYP1A2-substrate: 0.152
CYP2C19-inhibitor: 0.876 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.904 CYP2C9-substrate: 0.933
CYP2D6-inhibitor: 0.827 CYP2D6-substrate: 0.312
CYP3A4-inhibitor: 0.753 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 7.584 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.231
Drug-inuced Liver Injury (DILI): 0.964 AMES Toxicity: 0.953
Rat Oral Acute Toxicity: 0.935 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.894 Carcinogencity: 0.933
Eye Corrosion: 0.004 Eye Irritation: 0.906
Respiratory Toxicity: 0.808
*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.