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2-[4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracen-9-yl]-1,8-dihydroxy-6-methylanthracene-9,10-dione

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 628491d8-22b4-422a-931e-4cabe618d86c
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 2-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracen-9-yl]-1,8-dihydroxy-6-methylanthracene-9,10-dione
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4(C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4(C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI InChI=1S/C42H40O19/c1-14-7-17-26(22(46)8-14)34(52)27-16(30(17)48)5-6-19(31(27)49)42(18-3-2-4-21(45)28(18)35(53)29-20(42)9-15(11-43)10-23(29)47)61-41-39(57)37(55)33(51)25(60-41)13-58-40-38(56)36(54)32(50)24(12-44)59-40/h2-10,24-25,32-33,36-41,43-47,49-51,54-57H,11-13H2,1H3
InChI Key UFNYAJCBIXDXAR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H40O19
Molecular Weight 848.80 g/mol
Exact Mass 848.21637904 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracen-9-yl]-1,8-dihydroxy-6-methylanthracene-9,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5989 59.89%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6621 66.21%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.7638 76.38%
OATP1B3 inhibitior + 0.9744 97.44%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8300 83.00%
P-glycoprotein inhibitior + 0.6748 67.48%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7023 70.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.9411 94.11%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.8677 86.77%
CYP2D6 inhibition - 0.9684 96.84%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition + 0.6261 62.61%
CYP inhibitory promiscuity - 0.8605 86.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6336 63.36%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8462 84.62%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis + 0.8036 80.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7469 74.69%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4764 47.64%
Acute Oral Toxicity (c) III 0.5247 52.47%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.6374 63.74%
Thyroid receptor binding - 0.5226 52.26%
Glucocorticoid receptor binding - 0.4728 47.28%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.7238 72.38%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.8516 85.16%

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 99.46% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.67% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.66% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.33% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.13% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 95.58% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 95.47% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.49% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.00% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.93% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.92% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.87% 99.15%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.27% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.54% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.85% 93.18%
CHEMBL1937 Q92769 Histone deacetylase 2 83.79% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.64% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.30% 96.21%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.85% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.51% 85.14%
CHEMBL4530 P00488 Coagulation factor XIII 82.29% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.40% 91.24%

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.
Bulbine narcissifolia

Cross-Links

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PubChem 73092595
LOTUS LTS0033008
wikiData Q105271988