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4-[1,5-Dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

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 cd651e8f-cd6c-4f83-a4be-3095497d7b9d
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 4-[1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILES (Canonical) CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)CC(C)(CC(=O)O)O)O)C)OC6CCC(=O)C(O6)C
SMILES (Isomeric) CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)CC(C)(CC(=O)O)O)O)C)OC6CCC(=O)C(O6)C
InChI InChI=1S/C37H44O14/c1-16-23(38)9-11-28(48-16)50-25-10-12-29(49-17(25)2)51-36-18(3)47-26(13-24(36)39)20-7-8-22-31(33(20)43)35(45)21-6-5-19(32(42)30(21)34(22)44)14-37(4,46)15-27(40)41/h5-8,16-18,24-26,28-29,36,39,42-43,46H,9-15H2,1-4H3,(H,40,41)
InChI Key AWLGEFWKPFTPQO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O14
Molecular Weight 712.70 g/mol
Exact Mass 712.27310607 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[1,5-Dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8420 84.20%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6772 67.72%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior - 0.2995 29.95%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7787 77.87%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.7284 72.84%
P-glycoprotein substrate + 0.6470 64.70%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 0.8128 81.28%
CYP2D6 substrate - 0.8809 88.09%
CYP3A4 inhibition - 0.8441 84.41%
CYP2C9 inhibition - 0.9185 91.85%
CYP2C19 inhibition - 0.9453 94.53%
CYP2D6 inhibition - 0.9568 95.68%
CYP1A2 inhibition - 0.7967 79.67%
CYP2C8 inhibition + 0.5972 59.72%
CYP inhibitory promiscuity - 0.9278 92.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6746 67.46%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7394 73.94%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4161 41.61%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5687 56.87%
skin sensitisation - 0.9241 92.41%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8341 83.41%
Acute Oral Toxicity (c) I 0.3721 37.21%
Estrogen receptor binding + 0.8650 86.50%
Androgen receptor binding + 0.7103 71.03%
Thyroid receptor binding - 0.5312 53.12%
Glucocorticoid receptor binding + 0.7844 78.44%
Aromatase binding + 0.7546 75.46%
PPAR gamma + 0.7200 72.00%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9824 98.24%

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 99.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.52% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.38% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.30% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.95% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.96% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.80% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.61% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.99% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.91% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.45% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.37% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.47% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 84.38% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.61% 94.33%
CHEMBL1951 P21397 Monoamine oxidase A 82.37% 91.49%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.26% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.38% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 76513692
LOTUS LTS0030955
wikiData Q103816499