1,3,8-Trihydroxy-6-methyl-anthraquinone

ID: ALA289277

Chembl Id: CHEMBL289277

Cas Number: 518-82-1

PubChem CID: 3220

Product Number: E106693B

Max Phase: Preclinical

Molecular Formula: C15H10O5

Molecular Weight: 270.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Emodin | emodin|518-82-1|Emodol|Frangula emodin|Schuttgelb|Rheum emodin|1,3,8-trihydroxy-6-methylanthracene-9,10-dione|Archin|Frangulic acid|3-Methyl-1,6,8-trihydroxyanthraquinone|Persian Berry Lake|6-Methyl-1,3,8-trihydroxyanthraquinone|C.I. Natural Yellow 14|1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone|1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione|9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-|1,3,8-Trihydroxy-6-methylanthraquinone|4,5,7-Trihydroxy-2-methylanthraquinone|C.I. 75440|AlatinoneShow More⌵

Canonical SMILES:  Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

Standard InChI:  InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

Standard InChI Key:  RHMXXJGYXNZAPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA289277

   EMODIN

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.24

Molecular Weight (Monoisotopic): 270.0528

AlogP: 1.89

#Rotatable Bonds: 0

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.29

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: 1.19

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6