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10-[4-(dimethylamino)-5-[5-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-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 7f4c7a3d-1c96-425e-9d2d-7cc88e0631be
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 10-[4-(dimethylamino)-5-[5-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H55NO12/c1-8-41(49)15-14-23-32(39(48)34-33(37(23)46)38(47)31-22(36(34)45)10-9-11-25(31)43)40(41)54-29-17-24(42(6)7)30(20(4)51-29)27-13-12-26(19(3)50-27)53-28-16-18(2)35(44)21(5)52-28/h9-11,18-21,24,26-30,35,40,43-44,46,48-49H,8,12-17H2,1-7H3
InChI Key RNMSCXFBAKGIJY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H55NO12
Molecular Weight 753.90 g/mol
Exact Mass 753.37242619 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-(dimethylamino)-5-[5-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-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 + 0.9375 93.75%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5668 56.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.8725 87.25%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8936 89.36%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.7808 78.08%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7763 77.63%
CYP3A4 inhibition + 0.5298 52.98%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.8619 86.19%
CYP1A2 inhibition - 0.7682 76.82%
CYP2C8 inhibition + 0.5468 54.68%
CYP inhibitory promiscuity - 0.8743 87.43%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.8003 80.03%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis + 0.7766 77.66%
Human Ether-a-go-go-Related Gene inhibition - 0.5291 52.91%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6108 61.08%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7403 74.03%
Acute Oral Toxicity (c) II 0.4539 45.39%
Estrogen receptor binding + 0.8518 85.18%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding - 0.5405 54.05%
Glucocorticoid receptor binding + 0.7683 76.83%
Aromatase binding + 0.7794 77.94%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.6980 69.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9832 98.32%

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
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.19% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.83% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.41% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.97% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.77% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 92.20% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.19% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.90% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.83% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.50% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.17% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.66% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.33% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.64% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.97% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.10% 85.11%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.98% 96.37%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.88% 96.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.13% 97.50%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.91% 88.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.48% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.13% 90.71%

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 163057055
LOTUS LTS0249108
wikiData Q105241563