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10-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,8,10-trihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracen-9-one

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 08638bcc-29f3-4904-8ace-c25d11addf5a
Taxonomy Benzenoids > Anthracenes
IUPAC Name 10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,8,10-trihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracen-9-one
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)C=CC(=C3O)C6(C7=C(C(=CC=C7)O)C(=O)C8=C6C=C(C=C8O)C)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)C=CC(=C3O)C6(C7=C(C(=CC=C7)O)C(=O)C8=C6C=C(C=C8O)C)O
InChI InChI=1S/C42H42O18/c1-14-8-19-27(22(46)10-14)32(50)26-16(4-3-5-21(26)45)41(19,56)18-7-6-17-29(30(18)48)33(51)28-20(9-15(2)11-23(28)47)42(17,57)39-36(54)35(53)38(25(13-44)58-39)60-40-37(55)34(52)31(49)24(12-43)59-40/h3-11,24-25,31,34-40,43-49,52-57H,12-13H2,1-2H3
InChI Key MCSGQYSOPLLZFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H42O18
Molecular Weight 834.80 g/mol
Exact Mass 834.23711449 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.60
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1,8,10-trihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracen-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6029 60.29%
Caco-2 - 0.8781 87.81%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6645 66.45%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8052 80.52%
OATP1B3 inhibitior + 0.9690 96.90%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9562 95.62%
P-glycoprotein inhibitior + 0.6885 68.85%
P-glycoprotein substrate - 0.5503 55.03%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.9286 92.86%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.8964 89.64%
CYP2D6 inhibition - 0.9708 97.08%
CYP1A2 inhibition - 0.8983 89.83%
CYP2C8 inhibition + 0.5734 57.34%
CYP inhibitory promiscuity - 0.8514 85.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6671 66.71%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.8518 85.18%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis + 0.6436 64.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7372 73.72%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9183 91.83%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6131 61.31%
Acute Oral Toxicity (c) III 0.5665 56.65%
Estrogen receptor binding + 0.8155 81.55%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding + 0.5279 52.79%
Glucocorticoid receptor binding + 0.6400 64.00%
Aromatase binding + 0.6062 60.62%
PPAR gamma + 0.7416 74.16%
Honey bee toxicity - 0.7670 76.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.8785 87.85%

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 97.21% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.35% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 94.39% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.75% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.41% 94.00%
CHEMBL220 P22303 Acetylcholinesterase 92.12% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.23% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 89.81% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.29% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.80% 94.80%
CHEMBL1937 Q92769 Histone deacetylase 2 87.48% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.90% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.72% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.28% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.56% 93.18%
CHEMBL1951 P21397 Monoamine oxidase A 82.34% 91.49%
CHEMBL4530 P00488 Coagulation factor XIII 81.04% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.98% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.46% 99.15%

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.
Asphodelus ramosus

Cross-Links

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PubChem 14584822
LOTUS LTS0009535
wikiData Q105161404