1,5,7-Trihydroxy-3-methylanthrachinon

Details

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Internal ID 0e5447f1-b5fc-45fd-8e71-9165eccd8d82
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 1,3,5-trihydroxy-7-methylanthracene-9,10-dione
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)9-4-7(16)5-11(18)13(9)14(8)19/h2-5,16-18H,1H3
InChI Key QXGCQVUIZNDQAM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H10O5
Molecular Weight 270.24 g/mol
Exact Mass 270.05282342 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,5,7-Trihydroxy-3-methylanthrachinon

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 + 0.7056 70.56%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8053 80.53%
OATP2B1 inhibitior - 0.6884 68.84%
OATP1B1 inhibitior + 0.9479 94.79%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6613 66.13%
P-glycoprotein inhibitior - 0.9133 91.33%
P-glycoprotein substrate - 0.9878 98.78%
CYP3A4 substrate - 0.6122 61.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8285 82.85%
CYP3A4 inhibition - 0.5424 54.24%
CYP2C9 inhibition + 0.8825 88.25%
CYP2C19 inhibition - 0.5367 53.67%
CYP2D6 inhibition - 0.6118 61.18%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition - 0.9140 91.40%
CYP inhibitory promiscuity - 0.6156 61.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8096 80.96%
Carcinogenicity (trinary) Non-required 0.6367 63.67%
Eye corrosion - 0.9905 99.05%
Eye irritation + 0.9537 95.37%
Skin irritation + 0.6361 63.61%
Skin corrosion - 0.8499 84.99%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7078 70.78%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.8555 85.55%
skin sensitisation - 0.8137 81.37%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.7607 76.07%
Acute Oral Toxicity (c) III 0.6654 66.54%
Estrogen receptor binding + 0.7643 76.43%
Androgen receptor binding + 0.6155 61.55%
Thyroid receptor binding - 0.7124 71.24%
Glucocorticoid receptor binding + 0.7855 78.55%
Aromatase binding + 0.7005 70.05%
PPAR gamma + 0.7109 71.09%
Honey bee toxicity - 0.9397 93.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9742 97.42%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 96.00% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.77% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.45% 96.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.08% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.74% 91.11%
CHEMBL4208 P20618 Proteasome component C5 88.74% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 86.64% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.75% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.28% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Senna alata

Cross-Links

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PubChem 85530570
LOTUS LTS0242234
wikiData Q105229593