Natural Product: ENC000362

NPs Basic Information

Download MOL File
Name
Physcion
Molecular Formula C16H12O5
IUPAC Name*
1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
InChI
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
InChIKey
FFWOKTFYGVYKIR-UHFFFAOYSA-N
Synonyms
Physcion; 521-61-9; Physcione; Parietin; Rheochrysidin; Emodin 3-methyl ether; 1,8-Dihydroxy-3-methoxy-6-methylanthraquinone; 1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione; Emodin monomethyl ether; Emodin-3-methyl ether; NSC 251670; 1,8-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione; Parienin; 1,8-Dihydroxy-3-methyl-6-methoxyanthraquinone; Parietin;Rheochrysidin; Rheochrysidin (Physcione); NSC251670; 1,8-Dihydroxy-3-methyl-6-methoxy-9,10-anthraquinone; CHEMBL42624; ANTHRAQUINONE, 1,8-DIHYDROXY-3-METHOXY-6-METHYL-; H6PT94IV61; NSC-251670; 1,8-dihydroxy-3-methoxy-6-methyl-anthracene-9,10-dione; 9,10-Anthracenedione, 1,8-dihydroxy-3-methoxy-6-methyl-; Methoxyemodin; CCRIS 4399; EINECS 208-315-7; BRN 1915778; fischione; UNII-H6PT94IV61; Physcion,(S); Physcion-[d3]; MFCD00017374; PHYSCIONE-; Spectrum_001782; 9,10-dione; SpecPlus_000471; 6-O-METHYLEMODIN; Rheochrysidin_120098; Spectrum2_000503; Spectrum3_001829; Spectrum4_000909; Spectrum5_001742; Rheochrysidin - Physcione; 1,8-Dihydroxy-3-methoxy-6-methyl-anthraquinone; BSPBio_003477; KBioGR_001378; KBioSS_002265; Physcion, analytical standard; DivK1c_006567; SCHEMBL486155; SPECTRUM1504070; SPBio_000425; MEGxm0_000018; CHEBI:38167; KBio1_001511; KBio2_002264; KBio2_004832; KBio2_007400; KBio3_002981; DTXSID20200101; HMS3656I15; HMS3874M13; Physcion, >=98.0% (TLC); EX-A6797; HY-N0108; ZINC3978794; EMODIN 3-METHYL ETHER [MI]; BDBM50005886; CCG-38713; s2395; AKOS015905689; CHRYSOPHANIC ACID, 6-METHOXY-; AC-7979; KS-5385; SDCCGMLS-0066772.P001; NCGC00096075-01; NCGC00096075-02; NCGC00096075-03; 9, 1,8-dihydroxy-3-methoxy-6-methyl-; AS-15488; NCI60_002011; CS-0007795; FT-0657510; SW219324-1; 1,8-dihydroxy-3-methoxy-6-methylanthracene-; 1,8-dihydroxy-6-methoxy-3-methylanthraquinone; Anthraquinone,8-dihydroxy-3-methoxy-6-methyl-; C17045; 521P619; A828949; SR-05000002537; Q-100587; Q1668551; SR-05000002537-1; 8,9-dihydroxy-3-methyl-6-methoxy-1,10-anthraquinone; 8,9-dihydroxy-6-methyl-3-methoxy-1,10-anthraquinone; BRD-K67772619-001-03-6; 1,8-Dihydroxy-3-methoxy-6-methylanthra-9,10-quinone #; 7-methoxy-2-methyl-4,5-dihydroxyanthracene-9,10-dione; 1,8-Dihydroxy-3-methoxy-6-methylanthraquinone, Emodin-3-methyl ether
CAS 521-61-9
PubChem CID 10639
ChEMBL ID CHEMBL42624
*Note: the IUPAC Name was collected from PubChem.
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: 284.26 ALogp: 3.0
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.717

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.078 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.044 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.027
30% Bioavailability (F30%): 0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 99.49%
Volume Distribution (VD): 0.429 Fu: 1.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.947 CYP1A2-substrate: 0.835
CYP2C19-inhibitor: 0.208 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.597 CYP2C9-substrate: 0.579
CYP2D6-inhibitor: 0.343 CYP2D6-substrate: 0.267
CYP3A4-inhibitor: 0.624 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 7.339 Half-life (T1/2): 0.15

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.058
Drug-inuced Liver Injury (DILI): 0.935 AMES Toxicity: 0.856
Rat Oral Acute Toxicity: 0.207 Maximum Recommended Daily Dose: 0.926
Skin Sensitization: 0.258 Carcinogencity: 0.536
Eye Corrosion: 0.004 Eye Irritation: 0.962
Respiratory Toxicity: 0.123
*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.