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[(2R,3S,4R,6S)-4-(dimethylamino)-6-[8-[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E,2S)-hex-4-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate

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 26fc2eef-29f1-4ada-acbd-6efb1cc0268f
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name [(2R,3S,4R,6S)-4-(dimethylamino)-6-[8-[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E,2S)-hex-4-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O10/c1-12-13-14-20(2)30-18-29(47)33-21(3)15-27-35(41(33)55-30)40(51)36-34(39(27)50)25(31-17-28(44(8)9)37(48)22(4)52-31)16-26(38(36)49)32-19-43(7,45(10)11)42(23(5)53-32)54-24(6)46/h12-13,15-16,18,20,22-23,28,31-32,37,42,48-49H,14,17,19H2,1-11H3/b13-12+/t20-,22+,23+,28-,31-,32-,37-,42+,43+/m0/s1
InChI Key VJRBWRXAMBANIM-GMCXQTDZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O10
Molecular Weight 758.90 g/mol
Exact Mass 758.37784592 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,6S)-4-(dimethylamino)-6-[8-[(2S,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E,2S)-hex-4-en-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8228 82.28%
Caco-2 - 0.8408 84.08%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4855 48.55%
OATP2B1 inhibitior + 0.5726 57.26%
OATP1B1 inhibitior + 0.8019 80.19%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9619 96.19%
P-glycoprotein inhibitior + 0.7960 79.60%
P-glycoprotein substrate + 0.8442 84.42%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.8220 82.20%
CYP2C9 inhibition - 0.7852 78.52%
CYP2C19 inhibition - 0.8098 80.98%
CYP2D6 inhibition - 0.8235 82.35%
CYP1A2 inhibition - 0.7107 71.07%
CYP2C8 inhibition + 0.6661 66.61%
CYP inhibitory promiscuity - 0.7229 72.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4889 48.89%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.8001 80.01%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4714 47.14%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8958 89.58%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8656 86.56%
Acute Oral Toxicity (c) III 0.5739 57.39%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding - 0.4877 48.77%
Glucocorticoid receptor binding + 0.8340 83.40%
Aromatase binding + 0.6886 68.86%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.6919 69.19%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9736 97.36%

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 99.78% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.13% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.64% 96.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.32% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.27% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.98% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.64% 95.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.61% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.27% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.24% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.13% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.24% 91.19%
CHEMBL204 P00734 Thrombin 86.90% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.84% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.22% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.01% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.45% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.08% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.06% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.72% 91.07%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.92% 80.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.19% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.02% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 82.43% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.15% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.71% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.48% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.28% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.43% 86.33%

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 163016859
LOTUS LTS0154249
wikiData Q105287459