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Betaclamycin S

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 143939d8-bd72-4764-9149-c31a1567330f
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9R,10R)-7-[(2S,4S,5R,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H43NO13/c1-6-34(44)12-19(47-20-10-16(35(4)5)32(14(3)46-20)48-21-11-18(37)27(38)13(2)45-21)23-26(33(34)43)31(42)24-25(30(23)41)29(40)22-15(28(24)39)8-7-9-17(22)36/h7-9,13-14,16,18-21,27,32-33,36-38,41-44H,6,10-12H2,1-5H3/t13-,14-,16-,18-,19-,20+,21+,27+,32-,33+,34+/m0/s1
InChI Key GLHVPXYMPHPMMY-HHKPFQRCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H43NO13
Molecular Weight 673.70 g/mol
Exact Mass 673.27344043 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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(7S,9R,10R)-7-[(2S,4S,5R,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9R,10R)-7-((2S,4S,5R,6S)-5-((2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
RefChem:119522
86976-56-9
CHEBI:224989

2D Structure

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2D Structure of Betaclamycin S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6720 67.20%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4323 43.23%
OATP2B1 inhibitior - 0.7240 72.40%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6583 65.83%
P-glycoprotein inhibitior + 0.6490 64.90%
P-glycoprotein substrate + 0.8316 83.16%
CYP3A4 substrate + 0.7046 70.46%
CYP2C9 substrate - 0.8297 82.97%
CYP2D6 substrate - 0.8038 80.38%
CYP3A4 inhibition - 0.8272 82.72%
CYP2C9 inhibition - 0.8698 86.98%
CYP2C19 inhibition - 0.8849 88.49%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.5620 56.20%
CYP2C8 inhibition - 0.7919 79.19%
CYP inhibitory promiscuity - 0.9239 92.39%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5841 58.41%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis + 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4532 45.32%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8951 89.51%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8405 84.05%
Acute Oral Toxicity (c) III 0.4676 46.76%
Estrogen receptor binding + 0.8469 84.69%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding + 0.5159 51.59%
Glucocorticoid receptor binding + 0.7716 77.16%
Aromatase binding + 0.7377 73.77%
PPAR gamma + 0.7734 77.34%
Honey bee toxicity - 0.7361 73.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9115 91.15%

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 99.03% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.27% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.56% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.29% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.45% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 93.37% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.92% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.20% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.64% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 90.43% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.04% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.86% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.67% 85.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.14% 96.21%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.04% 96.37%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.78% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.88% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.44% 97.33%
CHEMBL4208 P20618 Proteasome component C5 84.34% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 83.49% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.25% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.00% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.23% 92.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.02% 96.67%

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 139589310
LOTUS LTS0194635
wikiData Q105010942