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scutianthraquinone D

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 b4eeb16f-7409-4210-b6a6-49bca223502b
Taxonomy Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name methyl 10-(1,6-dihydroxy-7-methoxycarbonyl-8-methyl-9,10-dioxoanthracen-2-yl)-7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylbutanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-10-(2-methylbutanoyloxy)-9-oxoanthracene-2-carboxylate
SMILES (Canonical) CCC(C)C(=O)OC1(C2=C(C(=CC=C2)O)C(=O)C3=C(C(=C(C=C31)O)C(=O)OC)C)C4=C(C5=C(C=C4)C(C6=CC(=C(C(=C6C5=O)C)C(=O)OC)O)(C7=C(C8=C(C=C7)C(=O)C9=CC(=C(C(=C9C8=O)C)C(=O)OC)O)O)OC(=O)C(C)CC)O
SMILES (Isomeric) CCC(C)C(=O)OC1(C2=C(C(=CC=C2)O)C(=O)C3=C(C(=C(C=C31)O)C(=O)OC)C)C4=C(C5=C(C=C4)C(C6=CC(=C(C(=C6C5=O)C)C(=O)OC)O)(C7=C(C8=C(C=C7)C(=O)C9=CC(=C(C(=C9C8=O)C)C(=O)OC)O)O)OC(=O)C(C)CC)O
InChI InChI=1S/C61H52O20/c1-11-23(3)55(72)80-60(30-14-13-15-36(62)47(30)53(70)41-26(6)44(58(75)78-9)38(64)21-34(41)60)33-19-18-31-48(51(33)68)54(71)42-27(7)45(59(76)79-10)39(65)22-35(42)61(31,81-56(73)24(4)12-2)32-17-16-28-46(50(32)67)52(69)40-25(5)43(57(74)77-8)37(63)20-29(40)49(28)66/h13-24,62-65,67-68H,11-12H2,1-10H3
InChI Key UBSGRMBRWCDHGU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H52O20
Molecular Weight 1105.00 g/mol
Exact Mass 1104.30519404 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 12.30
Atomic LogP (AlogP) 7.83
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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CHEMBL505862

2D Structure

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2D Structure of scutianthraquinone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.8539 85.39%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8512 85.12%
OATP2B1 inhibitior - 0.5756 57.56%
OATP1B1 inhibitior + 0.7609 76.09%
OATP1B3 inhibitior + 0.8339 83.39%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9889 98.89%
P-glycoprotein inhibitior + 0.7715 77.15%
P-glycoprotein substrate + 0.6497 64.97%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate + 0.6171 61.71%
CYP2D6 substrate - 0.8632 86.32%
CYP3A4 inhibition - 0.9479 94.79%
CYP2C9 inhibition - 0.6514 65.14%
CYP2C19 inhibition - 0.9002 90.02%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.7556 75.56%
CYP2C8 inhibition + 0.6805 68.05%
CYP inhibitory promiscuity - 0.7514 75.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8045 80.45%
Carcinogenicity (trinary) Non-required 0.5246 52.46%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.8411 84.11%
Skin corrosion - 0.9612 96.12%
Ames mutagenesis + 0.6977 69.77%
Human Ether-a-go-go-Related Gene inhibition + 0.7843 78.43%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.9390 93.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity - 0.5581 55.81%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6261 62.61%
Acute Oral Toxicity (c) III 0.4825 48.25%
Estrogen receptor binding + 0.8258 82.58%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding + 0.6211 62.11%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.6733 67.33%
PPAR gamma + 0.7869 78.69%
Honey bee toxicity - 0.8806 88.06%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.93% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.16% 96.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.73% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.78% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.88% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.80% 96.00%
CHEMBL2535 P11166 Glucose transporter 90.53% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.66% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.71% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 88.55% 94.73%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.85% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.83% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.04% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.55% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.31% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.72% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.11% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.74% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.66% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.56% 86.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.59% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.33% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.10% 96.95%
CHEMBL4208 P20618 Proteasome component C5 80.09% 90.00%

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 44157003
LOTUS LTS0187555
wikiData Q105269618