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Ditrisarubicin A

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 4a51e400-b668-4a44-8484-3abfcd9b644b
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CCC(=O)C(O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)OC8CC(C(C(O8)C)OC9CC1C(C(O9)C)OC2C(O1)CC(=O)C(O2)C)N(C)C)O
SMILES (Isomeric) CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CCC(=O)C(O5)C)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)OC8CC(C(C(O8)C)OC9CC1C(C(O9)C)OC2C(O1)CC(=O)C(O2)C)N(C)C)O
InChI InChI=1S/C60H82N2O22/c1-12-60(71)23-39(79-41-18-31(61(8)9)55(26(4)73-41)82-44-22-37-57(29(7)76-44)84-59-38(78-37)20-35(65)25(3)77-59)46-49(53(70)47-48(52(46)69)51(68)45-30(50(47)67)14-13-15-34(45)64)58(60)83-42-19-32(62(10)11)54(27(5)74-42)81-43-21-36(66)56(28(6)75-43)80-40-17-16-33(63)24(2)72-40/h13-15,24-29,31-32,36-44,54-59,64,66,69-71H,12,16-23H2,1-11H3
InChI Key YSHFQLRUHOZEFD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C60H82N2O22
Molecular Weight 1183.30 g/mol
Exact Mass 1182.53592225 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 24
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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87399-21-1
7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

2D Structure

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2D Structure of Ditrisarubicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6796 67.96%
Caco-2 - 0.8608 86.08%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5721 57.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.9506 95.06%
P-glycoprotein inhibitior + 0.7470 74.70%
P-glycoprotein substrate + 0.8428 84.28%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8174 81.74%
CYP3A4 inhibition - 0.8395 83.95%
CYP2C9 inhibition - 0.8718 87.18%
CYP2C19 inhibition - 0.8418 84.18%
CYP2D6 inhibition - 0.8191 81.91%
CYP1A2 inhibition - 0.6951 69.51%
CYP2C8 inhibition + 0.6753 67.53%
CYP inhibitory promiscuity - 0.8606 86.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6005 60.05%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.8009 80.09%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis + 0.9146 91.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7085 70.85%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7222 72.22%
Acute Oral Toxicity (c) II 0.6662 66.62%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.7881 78.81%
Thyroid receptor binding + 0.6110 61.10%
Glucocorticoid receptor binding + 0.8174 81.74%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.8459 84.59%
Honey bee toxicity - 0.6453 64.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8794 87.94%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.85% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.76% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 96.47% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.15% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.80% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.38% 92.94%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.90% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.83% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.60% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.57% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.28% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.65% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.61% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.22% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.96% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.04% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.46% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.30% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.29% 96.21%
CHEMBL4208 P20618 Proteasome component C5 82.20% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.01% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.97% 93.56%
CHEMBL217 P14416 Dopamine D2 receptor 80.55% 95.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.40% 97.25%

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 160291
LOTUS LTS0175522
wikiData Q105359620