NPs Basic Information

Name
(+)-3,3′,7,7′,8,8′-hexahydroxy-5,5′-dimethyl-bianthra-quinone
Molecular Formula C30H18O10
IUPAC Name*
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
SMILES
Cc1cc(O)c2c(c1)C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c(O)c1C2=O
InChI
InChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)23-21(27(13)37)17(33)7-11(25(23)35)12-8-18(34)22-24(26(12)36)30(40)20-14(28(22)38)4-10(2)6-16(20)32/h3-8,31-36H,1-2H3
InChIKey
DKXPWAFWWZUGHN-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: 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: 538.46 ALogp: 3.8
HBD: 6 HBA: 10
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 189.7 Aromatic Rings: 6
Heavy Atoms: 40 QED Weighted: 0.163

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.281 MDCK Permeability: 0.00000549
Pgp-inhibitor: 0.004 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.621 20% Bioavailability (F20%): 0.865
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 99.17%
Volume Distribution (VD): 0.175 Fu: 9.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.933 CYP1A2-substrate: 0.116
CYP2C19-inhibitor: 0.133 CYP2C19-substrate: 0.039
CYP2C9-inhibitor: 0.665 CYP2C9-substrate: 0.107
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.085
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.014

ADMET: Excretion

Clearance (CL): 0.981 Half-life (T1/2): 0.411

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.916
Drug-inuced Liver Injury (DILI): 0.992 AMES Toxicity: 0.486
Rat Oral Acute Toxicity: 0.077 Maximum Recommended Daily Dose: 0.954
Skin Sensitization: 0.859 Carcinogencity: 0.067
Eye Corrosion: 0.003 Eye Irritation: 0.472
Respiratory Toxicity: 0.061
*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.