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4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-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 4b2c67b5-5fb7-431c-b5eb-40ee0f79a2a5
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-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)OC6C=CC(=O)C(O6)C
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)CC(C)(CC(=O)O)O)O)C)O[C@H]6C=CC(=O)[C@@H](O6)C
InChI InChI=1S/C37H42O14/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/h5-9,11,16-18,24-26,28-29,36,39,42-43,46H,10,12-15H2,1-4H3,(H,40,41)/t16-,17-,18+,24+,25-,26+,28-,29-,36+,37?/m0/s1
InChI Key OTJVABIXNWZBQE-RAVTVJLHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O14
Molecular Weight 710.70 g/mol
Exact Mass 710.25745601 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.02
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-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-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 + 0.8776 87.76%
Caco-2 - 0.8705 87.05%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5903 59.03%
OATP2B1 inhibitior - 0.7088 70.88%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior - 0.2729 27.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8287 82.87%
BSEP inhibitior + 0.9664 96.64%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.6935 69.35%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8844 88.44%
CYP3A4 inhibition - 0.7625 76.25%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition - 0.9442 94.42%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.6047 60.47%
CYP inhibitory promiscuity - 0.8426 84.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5766 57.66%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.7198 71.98%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3958 39.58%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8212 82.12%
Acute Oral Toxicity (c) I 0.4515 45.15%
Estrogen receptor binding + 0.8615 86.15%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7699 76.99%
Aromatase binding + 0.7319 73.19%
PPAR gamma + 0.7366 73.66%
Honey bee toxicity - 0.7693 76.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9855 98.55%

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 99.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.12% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.77% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.14% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.95% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.54% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.17% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.04% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.63% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.20% 97.33%
CHEMBL3401 O75469 Pregnane X receptor 88.75% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.91% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.30% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.60% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.30% 99.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.10% 96.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.44% 94.33%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 81.23% 81.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.22% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.06% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 101054687
LOTUS LTS0021034
wikiData Q105199670