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(3R)-3,5,10-trihydroxy-3-methyl-9-[(2R,5S,6R)-6-methyl-5-[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxan-2-yl]-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 13367024-2217-4342-8bab-25ce9185738f
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (3R)-3,5,10-trihydroxy-3-methyl-9-[(2R,5S,6R)-6-methyl-5-[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxan-2-yl]-2,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30O9/c1-13-15(23-9-7-21(32)14(2)40-23)6-8-24(39-13)16-4-5-17-25(27(16)34)29(36)19-10-18-20(30(37)26(19)28(17)35)11-31(3,38)12-22(18)33/h4-5,7,9-10,13-15,23-24,34,37-38H,6,8,11-12H2,1-3H3/t13-,14+,15+,23-,24-,31-/m1/s1
InChI Key MTCKNNSCGSBGFO-KGRLKVQMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30O9
Molecular Weight 546.60 g/mol
Exact Mass 546.18898253 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-3,5,10-trihydroxy-3-methyl-9-[(2R,5S,6R)-6-methyl-5-[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxan-2-yl]-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 + 0.9737 97.37%
Caco-2 - 0.8099 80.99%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7280 72.80%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8425 84.25%
OATP1B3 inhibitior + 0.8627 86.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8108 81.08%
BSEP inhibitior + 0.9114 91.14%
P-glycoprotein inhibitior + 0.7050 70.50%
P-glycoprotein substrate + 0.6526 65.26%
CYP3A4 substrate + 0.7106 71.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.8912 89.12%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.5680 56.80%
CYP2C8 inhibition + 0.5332 53.32%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5643 56.43%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.6854 68.54%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis + 0.5176 51.76%
Human Ether-a-go-go-Related Gene inhibition - 0.4036 40.36%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8215 82.15%
Acute Oral Toxicity (c) I 0.3886 38.86%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding + 0.6587 65.87%
Thyroid receptor binding - 0.5124 51.24%
Glucocorticoid receptor binding + 0.7861 78.61%
Aromatase binding + 0.5892 58.92%
PPAR gamma + 0.6747 67.47%
Honey bee toxicity - 0.8248 82.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9871 98.71%

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 99.69% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.75% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.12% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 93.90% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.29% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.98% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.67% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.59% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.22% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.02% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.92% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL2535 P11166 Glucose transporter 85.17% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.01% 96.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.89% 93.04%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.50% 99.15%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.77% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.51% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.39% 97.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.27% 96.00%

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 163111313
LOTUS LTS0236912
wikiData Q105171611