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(7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-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 6511bd42-ee7b-429e-9620-fec267f6be8c
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O
InChI InChI=1S/C28H33NO10/c1-5-28(37)10-15(31)18-21(27(28)39-16-9-13(29(3)4)22(32)11(2)38-16)26(36)19-20(25(18)35)24(34)17-12(23(19)33)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-32,35-37H,5,9-10H2,1-4H3/t11-,13-,15-,16-,22+,27+,28+/m0/s1
InChI Key KYKINCMQPGDGSM-DJNFHWKQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H33NO10
Molecular Weight 543.60 g/mol
Exact Mass 543.21044625 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,7,9,11-pentahydroxy-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 + 0.7935 79.35%
Caco-2 - 0.8213 82.13%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4073 40.73%
OATP2B1 inhibitior - 0.7235 72.35%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6542 65.42%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7567 75.67%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.7863 78.63%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8415 84.15%
CYP2D6 inhibition - 0.8165 81.65%
CYP1A2 inhibition + 0.5746 57.46%
CYP2C8 inhibition - 0.7832 78.32%
CYP inhibitory promiscuity - 0.8063 80.63%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5848 58.48%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.8028 80.28%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.9336 93.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5260 52.60%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7399 73.99%
Acute Oral Toxicity (c) III 0.4991 49.91%
Estrogen receptor binding + 0.8289 82.89%
Androgen receptor binding + 0.6664 66.64%
Thyroid receptor binding + 0.5387 53.87%
Glucocorticoid receptor binding + 0.7204 72.04%
Aromatase binding + 0.7542 75.42%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.7671 76.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8643 86.43%

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 99.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.75% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.83% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.15% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.88% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 90.16% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.18% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.43% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.33% 96.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.08% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 85.98% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.40% 93.03%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.62% 96.37%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.51% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.50% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.18% 97.50%
CHEMBL4208 P20618 Proteasome component C5 80.82% 90.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.58% 88.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.23% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.20% 92.94%

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 15715440
LOTUS LTS0125974
wikiData Q105147750