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Bromoalterochromide 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 dd3f44da-4bfd-4fd8-af62-66604ddce55d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H50BrN7O10/c1-20(2)16-27-38(55)56-22(5)33(45-31(50)13-11-9-7-6-8-10-12-23-14-15-28(47)24(39)17-23)37(54)46-32(21(3)4)36(53)43-26(19-30(41)49)34(51)42-25(18-29(40)48)35(52)44-27/h6-15,17,20-22,25-27,32-33,47H,16,18-19H2,1-5H3,(H2,40,48)(H2,41,49)(H,42,51)(H,43,53)(H,44,52)(H,45,50)(H,46,54)/b8-6+,9-7+,12-10+,13-11+/t22-,25+,26+,27+,32+,33+/m1/s1
InChI Key AZKKJPHFGXHXKQ-YRLMMGSCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H50BrN7O10
Molecular Weight 844.70 g/mol
Exact Mass 843.28025 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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CHEMBL3125447
(2E,4E,6E,8E)-N-[(3S,6S,9S,12S,15S,16R)-6,9-Bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3-bromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

2D Structure

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2D Structure of Bromoalterochromide A'

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8638 86.38%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3529 35.29%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.8308 83.08%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9563 95.63%
P-glycoprotein inhibitior + 0.7560 75.60%
P-glycoprotein substrate + 0.7790 77.90%
CYP3A4 substrate + 0.6505 65.05%
CYP2C9 substrate - 0.6256 62.56%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.6125 61.25%
CYP2C9 inhibition - 0.8334 83.34%
CYP2C19 inhibition - 0.7899 78.99%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition - 0.8394 83.94%
CYP2C8 inhibition + 0.6490 64.90%
CYP inhibitory promiscuity - 0.8572 85.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7434 74.34%
Carcinogenicity (trinary) Non-required 0.4702 47.02%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.8010 80.10%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6451 64.51%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8854 88.54%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.8105 81.05%
Thyroid receptor binding + 0.6253 62.53%
Glucocorticoid receptor binding + 0.6640 66.40%
Aromatase binding + 0.5606 56.06%
PPAR gamma + 0.7632 76.32%
Honey bee toxicity - 0.7793 77.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9036 90.36%

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 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.93% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.56% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.56% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.80% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.30% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.61% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.67% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.17% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.66% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.28% 96.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.34% 80.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.10% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.70% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.11% 99.15%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.64% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.50% 97.09%
CHEMBL1949 P62937 Cyclophilin A 83.93% 98.57%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.36% 92.88%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.24% 89.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.07% 90.93%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.33% 89.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.85% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 80.82% 83.82%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.09% 97.23%

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 16106670
LOTUS LTS0074421
wikiData Q77374761