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(10S,13S,20R,21R)-13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

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 5eb85d65-1716-4383-b23d-f008e560d582
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (10S,13S,20R,21R)-13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H26BrCl2N5O6/c1-12(2)23-32-42-24-28(49-32)35(17-9-13(10-18(36)25(17)44)11-19(39)31(45)41-23)16-7-3-6-15(26(16)48-34(35)46)14-5-4-8-20-21(14)22(29(37)40-20)27-30(38)43-33(24)47-27/h3-10,12,19,23,34,40,44,46H,11,39H2,1-2H3,(H,41,45)/t19-,23-,34+,35-/m0/s1
InChI Key HJDVKOGFDJQTMJ-FSGXTYETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H26BrCl2N5O6
Molecular Weight 763.40 g/mol
Exact Mass 761.04435 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,13S,20R,21R)-13-amino-17-bromo-3,35-dichloro-18,21-dihydroxy-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4849 48.49%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9688 96.88%
P-glycoprotein inhibitior + 0.7254 72.54%
P-glycoprotein substrate + 0.7970 79.70%
CYP3A4 substrate + 0.7182 71.82%
CYP2C9 substrate - 0.8013 80.13%
CYP2D6 substrate - 0.8124 81.24%
CYP3A4 inhibition - 0.8431 84.31%
CYP2C9 inhibition - 0.7345 73.45%
CYP2C19 inhibition - 0.6388 63.88%
CYP2D6 inhibition - 0.8010 80.10%
CYP1A2 inhibition - 0.6219 62.19%
CYP2C8 inhibition + 0.8441 84.41%
CYP inhibitory promiscuity + 0.5617 56.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7210 72.10%
Carcinogenicity (trinary) Non-required 0.4184 41.84%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7054 70.54%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8364 83.64%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8089 80.89%
Acute Oral Toxicity (c) III 0.5709 57.09%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.7868 78.68%
Thyroid receptor binding + 0.6644 66.44%
Glucocorticoid receptor binding + 0.7130 71.30%
Aromatase binding + 0.6503 65.03%
PPAR gamma + 0.6998 69.98%
Honey bee toxicity - 0.7144 71.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5647 56.47%
Fish aquatic toxicity + 0.9299 92.99%

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 99.74% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 98.18% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.85% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.50% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 96.43% 83.10%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.96% 95.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 95.11% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 93.98% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.46% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.34% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.87% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.35% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.28% 90.24%
CHEMBL308 P06493 Cyclin-dependent kinase 1 91.02% 91.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.39% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.75% 96.21%
CHEMBL4208 P20618 Proteasome component C5 89.50% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.48% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 89.34% 83.82%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.92% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.86% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.03% 92.29%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.89% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.79% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.76% 96.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.75% 96.39%
CHEMBL5994 O00574 C-X-C chemokine receptor type 6 87.63% 90.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.53% 80.96%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.25% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 86.31% 94.73%
CHEMBL4530 P00488 Coagulation factor XIII 85.66% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.35% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.18% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.99% 89.34%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.98% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.93% 92.62%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 84.52% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.09% 96.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.05% 91.23%
CHEMBL3384 Q16512 Protein kinase N1 83.37% 80.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.32% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.91% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.66% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.13% 93.40%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.03% 81.14%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.49% 88.84%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.35% 85.00%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 80.21% 80.00%

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 163194947
LOTUS LTS0197462
wikiData Q105029169