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Betaclamycin N

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 91245dc8-ba0b-4fae-9923-c897046ffe9c
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9R,10R)-7-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2R,4R,5R,6R)-4-hydroxy-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-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) CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)N(C)C)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7CC[C@@H]([C@H](O7)C)O)O)N(C)C)O
InChI InChI=1S/C40H53NO15/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/h8-10,16-18,20-21,23-27,37-39,42-44,47-50H,7,11-15H2,1-6H3/t16-,17+,18-,20+,21+,23-,24+,25+,26-,27-,37-,38+,39-,40-/m1/s1
InChI Key ORPATGRWFRNUDF-GHRXIRQLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H53NO15
Molecular Weight 787.80 g/mol
Exact Mass 787.34151998 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Betaclamycin N

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 - 0.8733 87.33%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3871 38.71%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8702 87.02%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.5759 57.59%
P-glycoprotein inhibitior + 0.7256 72.56%
P-glycoprotein substrate + 0.8168 81.68%
CYP3A4 substrate + 0.7166 71.66%
CYP2C9 substrate - 0.8297 82.97%
CYP2D6 substrate - 0.8038 80.38%
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 - 0.6290 62.90%
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 - 0.9089 90.89%
Skin irritation - 0.7905 79.05%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.8746 87.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4523 45.23%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.7000 70.00%
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 - 0.7986 79.86%
Acute Oral Toxicity (c) II 0.5327 53.27%
Estrogen receptor binding + 0.8771 87.71%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7914 79.14%
Aromatase binding + 0.7538 75.38%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
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 99.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.21% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.97% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.67% 96.38%
CHEMBL226 P30542 Adenosine A1 receptor 90.64% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.17% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.05% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.26% 96.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.14% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.32% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.04% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.54% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.82% 96.37%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.32% 92.94%
CHEMBL4208 P20618 Proteasome component C5 85.29% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.37% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 83.94% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.68% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.63% 96.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.16% 97.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.98% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.53% 96.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.40% 93.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.32% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.92% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.10% 97.14%

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 139589311
LOTUS LTS0145739
wikiData Q105198136