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scutianthraquinone B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 86f350cc-0bcc-49d9-994d-0a900c5afa9a
Taxonomy Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name methyl 7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylpropanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILES (Canonical) CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)OC(=O)C(C)C)O
SMILES (Isomeric) CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)OC(=O)C(C)C)O
InChI InChI=1S/C38H30O13/c1-14(2)35(46)51-38(19-8-7-9-22(39)30(19)34(45)26-16(4)28(37(48)50-6)24(41)13-21(26)38)20-11-10-17-29(32(20)43)33(44)25-15(3)27(36(47)49-5)23(40)12-18(25)31(17)42/h7-14,39-41,43H,1-6H3
InChI Key OWDCXJMCKGCGEQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H30O13
Molecular Weight 694.60 g/mol
Exact Mass 694.16864101 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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CHEBI:66454
1160579-08-7
(2,9'-Bianthracene)-3',7-dicarboxylic acid, 9,9',10,10'-tetrahydro-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-(2-methyl-1-oxopropoxy)-9,10,10'-trioxo-, 3',7-dimethyl ester, (+)-
CHEMBL502755
DTXSID901099748
Q27135015
(+)-3',7-Dimethyl 9,9',10,10'-tetrahydro-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-(2-methyl-1-oxopropoxy)-9,10,10'-trioxo[2,9'-bianthracene]-3',7-dicarboxylate
dimethyl 1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-[(2-methylpropanoyl)oxy]-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate

2D Structure

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2D Structure of scutianthraquinone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9901 99.01%
Caco-2 - 0.8287 82.87%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.9095 90.95%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior - 0.2619 26.19%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9715 97.15%
P-glycoprotein inhibitior + 0.7870 78.70%
P-glycoprotein substrate + 0.5688 56.88%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate + 0.6027 60.27%
CYP2D6 substrate - 0.8794 87.94%
CYP3A4 inhibition - 0.9055 90.55%
CYP2C9 inhibition - 0.5277 52.77%
CYP2C19 inhibition - 0.8934 89.34%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.6903 69.03%
CYP2C8 inhibition + 0.6116 61.16%
CYP inhibitory promiscuity - 0.8078 80.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8145 81.45%
Carcinogenicity (trinary) Non-required 0.5011 50.11%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.8438 84.38%
Skin irritation - 0.8153 81.53%
Skin corrosion - 0.9751 97.51%
Ames mutagenesis + 0.7077 70.77%
Human Ether-a-go-go-Related Gene inhibition + 0.7435 74.35%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.9595 95.95%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5677 56.77%
Acute Oral Toxicity (c) II 0.5236 52.36%
Estrogen receptor binding + 0.8066 80.66%
Androgen receptor binding + 0.6462 64.62%
Thyroid receptor binding + 0.5656 56.56%
Glucocorticoid receptor binding + 0.7708 77.08%
Aromatase binding + 0.5949 59.49%
PPAR gamma + 0.6819 68.19%
Honey bee toxicity - 0.8753 87.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9954 99.54%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.93% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.76% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.42% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.34% 95.17%
CHEMBL2535 P11166 Glucose transporter 92.17% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.98% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.48% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 90.41% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.78% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 88.77% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.50% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.04% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.84% 91.07%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.08% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.00% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.34% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.52% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.07% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.53% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.52% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.87% 90.93%
CHEMBL4208 P20618 Proteasome component C5 80.40% 90.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.33% 97.33%

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.
Scutia myrtina

Cross-Links

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PubChem 44157016
LOTUS LTS0034355
wikiData Q27135015