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Betaclamycin 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 7a3ea085-f75b-4c02-be95-0f7a0a1f2f70
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (9R,10R)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-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/C40H51NO15/c1-7-40(50)15-24(29-32(39(40)49)36(48)30-31(35(29)47)34(46)28-19(33(30)45)9-8-10-22(28)43)54-26-13-20(41(5)6)37(17(3)52-26)56-27-14-23(44)38(18(4)53-27)55-25-12-11-21(42)16(2)51-25/h8-10,16-18,20,23-27,37-39,43-44,47-50H,7,11-15H2,1-6H3/t16-,17-,18-,20-,23-,24?,25-,26-,27-,37?,38+,39+,40+/m0/s1
InChI Key OIAHYVPTZYBBFB-JKOIIKDVSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C40H51NO15
Molecular Weight 785.80 g/mol
Exact Mass 785.32586992 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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76264-95-4
beta-Rmn-A
(9R,10R)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
beta-Rhodomycin RDC
BRN 4900947
DTXSID10997598
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,6,7,8,11-pentahydroxy-10-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-(7-alpha,8-beta,10-beta))-
3-Ethyl-3,4,5,10,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranoside

2D Structure

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2D Structure of Betaclamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5544 55.44%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3871 38.71%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7981 79.81%
P-glycoprotein inhibitior + 0.7387 73.87%
P-glycoprotein substrate + 0.8241 82.41%
CYP3A4 substrate + 0.7295 72.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8190 81.90%
CYP3A4 inhibition - 0.8083 80.83%
CYP2C9 inhibition - 0.8444 84.44%
CYP2C19 inhibition - 0.8531 85.31%
CYP2D6 inhibition - 0.8595 85.95%
CYP1A2 inhibition - 0.6669 66.69%
CYP2C8 inhibition - 0.5672 56.72%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6039 60.39%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.8846 88.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4698 46.98%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8897 88.97%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8219 82.19%
Acute Oral Toxicity (c) II 0.5327 53.27%
Estrogen receptor binding + 0.8768 87.68%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding - 0.5098 50.98%
Glucocorticoid receptor binding + 0.8456 84.56%
Aromatase binding + 0.8019 80.19%
PPAR gamma + 0.7974 79.74%
Honey bee toxicity - 0.7183 71.83%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8808 88.08%

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 99.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.17% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.90% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.24% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.56% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 95.38% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.98% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.05% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.22% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.40% 83.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.32% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.53% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.04% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.15% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.50% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.41% 95.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.04% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.01% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.74% 96.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.27% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.82% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.56% 96.21%
CHEMBL4208 P20618 Proteasome component C5 80.55% 90.00%

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 127124
LOTUS LTS0075107
wikiData Q82989792