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(1S,9E,21E,25R,26R,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione

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 2cf5e3dc-266c-4b72-aaa6-d62d42962d78
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name (1S,9E,21E,25R,26R,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione
SMILES (Canonical) C1CNC(=O)C(=NO)CC2=CC3=C(C(=C2)Br)OC4(O3)C=CC5(CC(=NO)C(=O)NCC(C(C(CNC(=O)C(=NOC5C4Br)CC6=CC(=C(C(=C6Br)Br)OC1)O)O)O)O)O
SMILES (Isomeric) C1CNC(=O)/C(=N/O)/CC2=CC3=C(C(=C2)Br)O[C@@]4(O3)C=C[C@]5(C/C(=N\O)/C(=O)NC[C@H]([C@H]([C@@H](CNC(=O)/C(=N/O[C@@H]5[C@@H]4Br)/CC6=CC(=C(C(=C6Br)Br)OC1)O)O)O)O)O
InChI InChI=1S/C35H36Br4N6O14/c36-16-6-14-7-17(43-54)31(50)40-4-1-5-56-28-20(46)10-15(24(37)25(28)38)9-18-32(51)41-12-21(47)26(49)22(48)13-42-33(52)19(44-55)11-34(53)2-3-35(29(39)30(34)59-45-18)57-23(8-14)27(16)58-35/h2-3,6,8,10,21-22,26,29-30,46-49,53-55H,1,4-5,7,9,11-13H2,(H,40,50)(H,41,51)(H,42,52)/b43-17+,44-19+,45-18+/t21-,22-,26+,29+,30-,34-,35+/m1/s1
InChI Key BIJZPCSHMCPQIB-HFJQFFBMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H36Br4N6O14
Molecular Weight 1084.30 g/mol
Exact Mass 1083.89820 g/mol
Topological Polar Surface Area (TPSA) 303.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 0

Synonyms

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RefChem:930161

2D Structure

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2D Structure of (1S,9E,21E,25R,26R,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8802 88.02%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.3641 36.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.7410 74.10%
P-glycoprotein substrate + 0.7432 74.32%
CYP3A4 substrate + 0.7152 71.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8383 83.83%
CYP3A4 inhibition - 0.8384 83.84%
CYP2C9 inhibition - 0.6864 68.64%
CYP2C19 inhibition - 0.6477 64.77%
CYP2D6 inhibition - 0.8349 83.49%
CYP1A2 inhibition - 0.6726 67.26%
CYP2C8 inhibition + 0.7522 75.22%
CYP inhibitory promiscuity - 0.6243 62.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4904 49.04%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.7531 75.31%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7039 70.39%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5269 52.69%
skin sensitisation - 0.8164 81.64%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7164 71.64%
Acute Oral Toxicity (c) III 0.5714 57.14%
Estrogen receptor binding + 0.7733 77.33%
Androgen receptor binding + 0.7496 74.96%
Thyroid receptor binding + 0.5708 57.08%
Glucocorticoid receptor binding + 0.5988 59.88%
Aromatase binding + 0.5802 58.02%
PPAR gamma + 0.7119 71.19%
Honey bee toxicity - 0.6987 69.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9355 93.55%

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 99.78% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.30% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.46% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 94.87% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.46% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.38% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.11% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.49% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.40% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.05% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.35% 96.77%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.35% 93.10%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.32% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.30% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.24% 91.24%
CHEMBL4208 P20618 Proteasome component C5 88.24% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.96% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.72% 100.00%
CHEMBL2535 P11166 Glucose transporter 86.62% 98.75%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 86.17% 98.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.10% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.61% 95.56%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.57% 83.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.57% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.19% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.74% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.68% 91.07%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.34% 85.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.35% 91.03%
CHEMBL240 Q12809 HERG 81.17% 89.76%
CHEMBL3384 Q16512 Protein kinase N1 81.11% 80.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.41% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.03% 99.15%

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 22833154
LOTUS LTS0259010
wikiData Q104936554