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(7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-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 0d2093f4-a3ac-43a0-81ca-35e9199dadd8
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,6,9,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)O)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)O)O)O)N(C)C)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[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)O)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)O[C@H]8C[C@@H]([C@@H]([C@@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@@H](O9)C)O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)O)O)N(C)C)O
InChI InChI=1S/C60H88N2O25/c1-12-60(75)21-36(82-37-15-28(61(8)9)55(24(4)78-37)83-41-19-34(67)57(26(6)80-41)85-39-17-32(65)49(69)22(2)76-39)45-48(54(74)47-46(53(45)73)51(71)43-30(63)13-14-31(64)44(43)52(47)72)59(60)87-38-16-29(62(10)11)56(25(5)79-38)84-42-20-35(68)58(27(7)81-42)86-40-18-33(66)50(70)23(3)77-40/h13-14,22-29,32-42,49-50,55-59,63-70,73-75H,12,15-21H2,1-11H3/t22-,23-,24-,25-,26-,27-,28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,49+,50+,55+,56+,57+,58+,59+,60+/m0/s1
InChI Key BUFDUWWSTPPVQS-IWUUEIEJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H88N2O25
Molecular Weight 1237.30 g/mol
Exact Mass 1236.56761630 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 27
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S,9R,10R)-7,10-bis[[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-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 + 0.7454 74.54%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4133 41.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9004 90.04%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.7471 74.71%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate - 0.8297 82.97%
CYP2D6 substrate - 0.8038 80.38%
CYP3A4 inhibition - 0.8905 89.05%
CYP2C9 inhibition - 0.8920 89.20%
CYP2C19 inhibition - 0.8927 89.27%
CYP2D6 inhibition - 0.8497 84.97%
CYP1A2 inhibition - 0.6360 63.60%
CYP2C8 inhibition - 0.7962 79.62%
CYP inhibitory promiscuity - 0.9379 93.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5816 58.16%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis + 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6949 69.49%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8577 85.77%
Acute Oral Toxicity (c) III 0.4230 42.30%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding + 0.6266 62.66%
Glucocorticoid receptor binding + 0.7916 79.16%
Aromatase binding + 0.6711 67.11%
PPAR gamma + 0.8452 84.52%
Honey bee toxicity - 0.7218 72.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9306 93.06%

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 99.46% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.76% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.38% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.24% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.78% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.32% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.50% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.12% 95.89%
CHEMBL4208 P20618 Proteasome component C5 88.10% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.15% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.76% 96.37%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.18% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.78% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.55% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.23% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 81.13% 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 10011629
LOTUS LTS0099504
wikiData Q104946054