Natural Product: ENC005208

NPs Basic Information

Download MOL File
Name
Nigrosporin
Molecular Formula C16H16O6
IUPAC Name*
6,7,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILES
COC1=CC(=O)c2c(cc3c(c2O)CC(O)C(C)(O)C3)C1=O
InChI
InChI=1S/C16H16O6/c1-16(21)6-7-3-9-13(15(20)8(7)4-12(16)18)10(17)5-11(22-2)14(9)19/h3,5,12,18,20-21H,4,6H2,1-2H3/t12-,16+/m1/s1
InChIKey
QNFWEYHUDXOXHJ-WBMJQRKESA-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: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

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: 304.3 ALogp: 0.5
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 104.1 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.712

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.105 MDCK Permeability: 0.00000833
Pgp-inhibitor: 0.02 Pgp-substrate: 0.984
Human Intestinal Absorption (HIA): 0.122 20% Bioavailability (F20%): 0.802
30% Bioavailability (F30%): 0.054

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 93.04%
Volume Distribution (VD): 0.572 Fu: 10.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.493 CYP1A2-substrate: 0.877
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.211
CYP2C9-inhibitor: 0.141 CYP2C9-substrate: 0.604
CYP2D6-inhibitor: 0.054 CYP2D6-substrate: 0.226
CYP3A4-inhibitor: 0.129 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 16.003 Half-life (T1/2): 0.918

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.188
Drug-inuced Liver Injury (DILI): 0.756 AMES Toxicity: 0.594
Rat Oral Acute Toxicity: 0.136 Maximum Recommended Daily Dose: 0.132
Skin Sensitization: 0.903 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.622
Respiratory Toxicity: 0.234
*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.