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1-[(1S,2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-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 38b8a114-7659-41b4-a503-d381d20e21bd
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 1-[(1S,2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H38O10/c1-18(2)7-6-8-19(3)9-10-50-23-12-21-13-24-32(38(47)31(21)28(44)16-23)29(45)17-40(5,49)36(24)30-20(4)11-26(42)34-35(30)37(46)25-14-22(41)15-27(43)33(25)39(34)48/h7,9,11-16,36,41-44,47,49H,6,8,10,17H2,1-5H3/b19-9+/t36-,40+/m0/s1
InChI Key DEIAURZCOQHYNK-CKJSXWJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H38O10
Molecular Weight 678.70 g/mol
Exact Mass 678.24649740 g/mol
Topological Polar Surface Area (TPSA) 182.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.99
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(1S,2R)-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-4,5,7-trihydroxy-2-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 + 0.9927 99.27%
Caco-2 - 0.8443 84.43%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8880 88.80%
OATP2B1 inhibitior + 0.7111 71.11%
OATP1B1 inhibitior + 0.8518 85.18%
OATP1B3 inhibitior + 0.8840 88.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8109 81.09%
BSEP inhibitior + 0.9411 94.11%
P-glycoprotein inhibitior + 0.7922 79.22%
P-glycoprotein substrate + 0.5780 57.80%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8240 82.40%
CYP3A4 inhibition - 0.6612 66.12%
CYP2C9 inhibition - 0.5636 56.36%
CYP2C19 inhibition - 0.6070 60.70%
CYP2D6 inhibition - 0.8965 89.65%
CYP1A2 inhibition + 0.6454 64.54%
CYP2C8 inhibition + 0.7689 76.89%
CYP inhibitory promiscuity - 0.5495 54.95%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.7328 73.28%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8788 87.88%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6665 66.65%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4724 47.24%
Acute Oral Toxicity (c) III 0.4773 47.73%
Estrogen receptor binding + 0.8108 81.08%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.5477 54.77%
Glucocorticoid receptor binding + 0.8192 81.92%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.7008 70.08%
Honey bee toxicity - 0.7086 70.86%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.64% 91.11%
CHEMBL240 Q12809 HERG 99.07% 89.76%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 98.99% 92.68%
CHEMBL1937 Q92769 Histone deacetylase 2 97.93% 94.75%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.81% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.70% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.98% 99.15%
CHEMBL4208 P20618 Proteasome component C5 94.81% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.37% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 92.96% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.61% 96.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 91.47% 96.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.78% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.51% 93.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.37% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.85% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.41% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.38% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.45% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.09% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.22% 91.24%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.07% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.21% 95.34%
CHEMBL2056 P21728 Dopamine D1 receptor 81.99% 91.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.65% 93.18%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.54% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.35% 96.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.27% 91.07%

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.
Psorospermum febrifugum

Cross-Links

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PubChem 163023909
LOTUS LTS0252193
wikiData Q104977259