Natural Product: ENC000958

NPs Basic Information

Download MOL File
Name
Dactylariol
Molecular Formula C16H16O7
IUPAC Name*
(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILES
C[C@]1([C@@H](CC2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O
InChI
InChI=1S/C16H16O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,10,15,17-18,21-22H,5H2,1-2H3/t10-,15-,16-/m1/s1
InChIKey
VEGRZYSJCNPLRM-UHNFBRDESA-N
Synonyms
Dactylariol; Altersolanol C; 67022-41-7; 9,10-Anthracenedione, 1,2,3,4-tetrahydro-1,2,3,5-tetrahydroxy-7-methoxy-2-methyl-, (1R-(1alpha,2beta,3beta))-; CHEMBL2011670; DTXSID40217231; (2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CAS 67022-41-7
PubChem CID 171817
ChEMBL ID CHEMBL2011670
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 320.29 ALogp: -0.2
HBD: 4 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.589

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.565 MDCK Permeability: 0.00000503
Pgp-inhibitor: 0.006 Pgp-substrate: 0.02
Human Intestinal Absorption (HIA): 0.9 20% Bioavailability (F20%): 0.185
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.027 Plasma Protein Binding (PPB): 95.74%
Volume Distribution (VD): 0.898 Fu: 8.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.599 CYP1A2-substrate: 0.845
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.084
CYP2C9-inhibitor: 0.048 CYP2C9-substrate: 0.503
CYP2D6-inhibitor: 0.057 CYP2D6-substrate: 0.196
CYP3A4-inhibitor: 0.09 CYP3A4-substrate: 0.071

ADMET: Excretion

Clearance (CL): 7.366 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.73 AMES Toxicity: 0.649
Rat Oral Acute Toxicity: 0.033 Maximum Recommended Daily Dose: 0.158
Skin Sensitization: 0.88 Carcinogencity: 0.018
Eye Corrosion: 0.003 Eye Irritation: 0.159
Respiratory Toxicity: 0.288
*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.