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(3S)-3,5,10-trihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrotetracene-1,6,11-trione

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 a183bd8c-17fa-4b7e-90d9-596ab5944657
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (3S)-3,5,10-trihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical) CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=C5O)CC(CC6=O)(C)O)O)C)OC7CCC(=O)C(O7)C
SMILES (Isomeric) CC1C(CCC(O1)OC2C(OC(CC2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C6C(=C5O)C[C@](CC6=O)(C)O)O)C)OC7CCC(=O)C(O7)C
InChI InChI=1S/C37H42O13/c1-15-23(38)7-9-28(47-15)49-26-8-10-29(48-16(26)2)50-36-17(3)46-27(12-24(36)39)18-5-6-19-30(32(18)41)34(43)21-11-20-22(35(44)31(21)33(19)42)13-37(4,45)14-25(20)40/h5-6,11,15-17,24,26-29,36,39,41,44-45H,7-10,12-14H2,1-4H3/t15?,16?,17?,24?,26?,27?,28?,29?,36?,37-/m0/s1
InChI Key UGSYIDUYORSPIX-OECATOHOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H42O13
Molecular Weight 694.70 g/mol
Exact Mass 694.26254139 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-3,5,10-trihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrotetracene-1,6,11-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9326 93.26%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7767 77.67%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior - 0.2839 28.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7608 76.08%
BSEP inhibitior + 0.9136 91.36%
P-glycoprotein inhibitior + 0.7216 72.16%
P-glycoprotein substrate + 0.7421 74.21%
CYP3A4 substrate + 0.7294 72.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8578 85.78%
CYP3A4 inhibition - 0.9057 90.57%
CYP2C9 inhibition - 0.9271 92.71%
CYP2C19 inhibition - 0.9381 93.81%
CYP2D6 inhibition - 0.9646 96.46%
CYP1A2 inhibition - 0.5784 57.84%
CYP2C8 inhibition + 0.5673 56.73%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5951 59.51%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis + 0.5530 55.30%
Human Ether-a-go-go-Related Gene inhibition - 0.3886 38.86%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.9210 92.10%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6829 68.29%
Acute Oral Toxicity (c) I 0.4051 40.51%
Estrogen receptor binding + 0.8609 86.09%
Androgen receptor binding + 0.6899 68.99%
Thyroid receptor binding - 0.5451 54.51%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.7857 78.57%
PPAR gamma + 0.6836 68.36%
Honey bee toxicity - 0.7258 72.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9851 98.51%

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 99.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.39% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.17% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 96.70% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.22% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.84% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.47% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.04% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.52% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.41% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.06% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.50% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.82% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.68% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.49% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.47% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.35% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.68% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 85.72% 91.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.92% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.03% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.60% 96.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.27% 85.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.84% 96.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.69% 97.25%
CHEMBL259 P32245 Melanocortin receptor 4 81.28% 95.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.23% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.76% 96.21%

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 139583554
LOTUS LTS0149481
wikiData Q75063894