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(9R)-7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-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 bba598ab-8181-4908-8c63-71d0b510a160
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R)-7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H40O14/c1-4-32(42)10-17(45-18-9-16(35)30(12(3)44-18)46-19-8-15(34)25(36)11(2)43-19)21-24(31(32)41)29(40)22-23(28(21)39)27(38)20-13(26(22)37)6-5-7-14(20)33/h5-7,11-12,15-19,22-23,25,30-31,33-36,39-42H,4,8-10H2,1-3H3/t11?,12?,15?,16?,17?,18?,19?,22?,23?,25?,30?,31?,32-/m1/s1
InChI Key FLLAJQXTPWFRIO-FVTRUIGBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O14
Molecular Weight 648.60 g/mol
Exact Mass 648.24180595 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP -1.20
Atomic LogP (AlogP) 0.67
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9R)-7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9447 94.47%
Caco-2 - 0.8764 87.64%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6181 61.81%
OATP2B1 inhibitior - 0.8666 86.66%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.8246 82.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5196 51.96%
P-glycoprotein inhibitior - 0.4643 46.43%
P-glycoprotein substrate + 0.6980 69.80%
CYP3A4 substrate + 0.6869 68.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.8246 82.46%
CYP2C9 inhibition - 0.7985 79.85%
CYP2C19 inhibition - 0.8236 82.36%
CYP2D6 inhibition - 0.8952 89.52%
CYP1A2 inhibition - 0.8132 81.32%
CYP2C8 inhibition - 0.5761 57.61%
CYP inhibitory promiscuity - 0.8646 86.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6054 60.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9210 92.10%
Skin irritation - 0.6430 64.30%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4213 42.13%
Micronuclear - 0.5441 54.41%
Hepatotoxicity + 0.5554 55.54%
skin sensitisation - 0.8078 80.78%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5253 52.53%
Acute Oral Toxicity (c) III 0.3419 34.19%
Estrogen receptor binding + 0.8450 84.50%
Androgen receptor binding + 0.7192 71.92%
Thyroid receptor binding - 0.4882 48.82%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.6906 69.06%
PPAR gamma + 0.7387 73.87%
Honey bee toxicity - 0.8057 80.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9892 98.92%

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 97.94% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.54% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.20% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.63% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.17% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.73% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.13% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.03% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 88.39% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.21% 96.95%
CHEMBL4530 P00488 Coagulation factor XIII 87.59% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.95% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.37% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.35% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.05% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.83% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.49% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.41% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.87% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.03% 83.00%
CHEMBL4208 P20618 Proteasome component C5 80.60% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163108621
LOTUS LTS0107168
wikiData Q104997204