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7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-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 c843d88f-7b07-4ea4-b536-26b1aac55bae
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H88N2O22/c1-12-60(72)24-39(80-43-21-31(61(8)9)57(29(6)76-43)83-45-23-37(67)58(30(7)78-45)82-41-19-16-34(64)26(3)74-41)48-51(55(71)50-49(54(48)70)52(68)46-35(65)13-14-36(66)47(46)53(50)69)59(60)84-44-22-32(62(10)11)56(28(5)77-44)81-42-20-17-38(27(4)75-42)79-40-18-15-33(63)25(2)73-40/h13-14,25-34,37-45,56-59,63-67,70-72H,12,15-24H2,1-11H3
InChI Key GTVYNXUSLXVORL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H88N2O22
Molecular Weight 1189.30 g/mol
Exact Mass 1188.58287244 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 24
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[4-(dimethylamino)-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,11-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 + 0.7720 77.20%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5476 54.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.8892 88.92%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.7608 76.08%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7920 79.20%
CYP3A4 inhibition - 0.8686 86.86%
CYP2C9 inhibition - 0.8649 86.49%
CYP2C19 inhibition - 0.8507 85.07%
CYP2D6 inhibition - 0.8474 84.74%
CYP1A2 inhibition - 0.7309 73.09%
CYP2C8 inhibition - 0.5596 55.96%
CYP inhibitory promiscuity - 0.8922 89.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6002 60.02%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.7992 79.92%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis + 0.8046 80.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7283 72.83%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8949 89.49%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7582 75.82%
Acute Oral Toxicity (c) II 0.6205 62.05%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding + 0.7732 77.32%
Thyroid receptor binding + 0.6077 60.77%
Glucocorticoid receptor binding + 0.8080 80.80%
Aromatase binding + 0.6749 67.49%
PPAR gamma + 0.8497 84.97%
Honey bee toxicity - 0.7066 70.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8931 89.31%

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 99.66% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.43% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 91.47% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.88% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.24% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.97% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.19% 96.37%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.07% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.23% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.73% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.44% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.20% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.36% 97.33%
CHEMBL3401 O75469 Pregnane X receptor 80.30% 94.73%

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 14126730
LOTUS LTS0036139
wikiData Q104167480