PlantaeDB Logo
Login Sign-up

(10S,13S,20S,21R)-13-amino-17-bromo-3,35-dichloro-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),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

Top
Internal ID d88c996c-2c72-41fc-b6d3-98c2b791e492
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name (10S,13S,20S,21R)-13-amino-17-bromo-3,35-dichloro-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H25BrCl2N6O4/c1-12(2)23-32-42-25-28(48-32)35-16-7-3-6-15(14-5-4-8-20-21(14)22(29(37)40-20)27-30(38)44-33(25)46-27)24(16)43-34(35)47-26-17(35)9-13(10-18(26)36)11-19(39)31(45)41-23/h3-10,12,19,23,34,40,43H,11,39H2,1-2H3,(H,41,45)/t19-,23-,34+,35-/m0/s1
InChI Key FKXXVTVUWZIJHW-FSGXTYETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H25BrCl2N6O4
Molecular Weight 744.40 g/mol
Exact Mass 742.04977 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.70
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (10S,13S,20S,21R)-13-amino-17-bromo-3,35-dichloro-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-12-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4955 49.55%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.7715 77.15%
P-glycoprotein substrate + 0.7856 78.56%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 0.8015 80.15%
CYP2D6 substrate - 0.8102 81.02%
CYP3A4 inhibition - 0.7121 71.21%
CYP2C9 inhibition - 0.5945 59.45%
CYP2C19 inhibition - 0.5155 51.55%
CYP2D6 inhibition - 0.8233 82.33%
CYP1A2 inhibition - 0.5353 53.53%
CYP2C8 inhibition + 0.8604 86.04%
CYP inhibitory promiscuity + 0.8311 83.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.4268 42.68%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.7978 79.78%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9134 91.34%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6025 60.25%
Acute Oral Toxicity (c) III 0.6045 60.45%
Estrogen receptor binding + 0.7456 74.56%
Androgen receptor binding + 0.7930 79.30%
Thyroid receptor binding + 0.6959 69.59%
Glucocorticoid receptor binding + 0.7123 71.23%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.7069 70.69%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5747 57.47%
Fish aquatic toxicity + 0.9351 93.51%

Targets

Top

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 99.46% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 97.46% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.25% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 96.76% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.44% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.11% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.83% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.36% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.71% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.09% 99.15%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.88% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.79% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.36% 96.39%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.31% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 89.91% 94.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.77% 96.67%
CHEMBL2535 P11166 Glucose transporter 88.77% 98.75%
CHEMBL3384 Q16512 Protein kinase N1 88.46% 80.71%
CHEMBL3401 O75469 Pregnane X receptor 88.44% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.12% 83.10%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.87% 95.69%
CHEMBL5994 O00574 C-X-C chemokine receptor type 6 87.83% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.05% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.00% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.91% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.31% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.89% 92.29%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.77% 90.24%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.62% 97.23%
CHEMBL4530 P00488 Coagulation factor XIII 85.60% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.55% 95.78%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.10% 95.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.12% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.10% 82.69%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 83.49% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.80% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 82.23% 93.31%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.41% 81.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.14% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.12% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.76% 93.18%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.53% 80.96%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.05% 85.00%

Plants that contains it

Top
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

Top
PubChem 162933966
LOTUS LTS0050447
wikiData Q104667409