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[(2R)-1-[(2R)-2-[[(2S,6S,9S,15S,19Z,21E)-6-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-19,21-dimethyl-4,5,8,14,18-pentaoxo-17-oxa-25-thia-3,7,13,26-tetrazatricyclo[21.2.1.09,13]hexacosa-1(26),19,21,23-tetraen-15-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]sulfamic acid

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 f420b204-0539-4f9d-af03-2282da411338
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(2R)-1-[(2R)-2-[[(2S,6S,9S,15S,19Z,21E)-6-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-19,21-dimethyl-4,5,8,14,18-pentaoxo-17-oxa-25-thia-3,7,13,26-tetrazatricyclo[21.2.1.09,13]hexacosa-1(26),19,21,23-tetraen-15-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]sulfamic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H55N7O13S2/c1-6-24(3)34-35(51)38(54)44-29(19-26-11-13-28(50)14-12-26)39-43-27(22-63-39)18-23(2)17-25(4)42(57)62-21-30(40(55)48-15-8-10-33(48)37(53)46-34)45-36(52)32-9-7-16-49(32)41(56)31(20-61-5)47-64(58,59)60/h11-14,17-18,22,24,29-34,47,50H,6-10,15-16,19-21H2,1-5H3,(H,44,54)(H,45,52)(H,46,53)(H,58,59,60)/b23-18+,25-17-/t24-,29-,30-,31+,32+,33-,34-/m0/s1
InChI Key FBWRNVAZLCEZQO-AGIFNSGASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H55N7O13S2
Molecular Weight 930.10 g/mol
Exact Mass 929.32992718 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-1-[(2R)-2-[[(2S,6S,9S,15S,19Z,21E)-6-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-19,21-dimethyl-4,5,8,14,18-pentaoxo-17-oxa-25-thia-3,7,13,26-tetrazatricyclo[21.2.1.09,13]hexacosa-1(26),19,21,23-tetraen-15-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]sulfamic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7722 77.22%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Nucleus 0.2719 27.19%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.8054 80.54%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9385 93.85%
P-glycoprotein inhibitior + 0.7635 76.35%
P-glycoprotein substrate + 0.8481 84.81%
CYP3A4 substrate + 0.7516 75.16%
CYP2C9 substrate + 0.5901 59.01%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8238 82.38%
CYP2C9 inhibition - 0.6843 68.43%
CYP2C19 inhibition - 0.6634 66.34%
CYP2D6 inhibition - 0.8617 86.17%
CYP1A2 inhibition - 0.6995 69.95%
CYP2C8 inhibition + 0.8423 84.23%
CYP inhibitory promiscuity - 0.8136 81.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.9079 90.79%
Skin irritation - 0.7547 75.47%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis - 0.5798 57.98%
Human Ether-a-go-go-Related Gene inhibition - 0.4696 46.96%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5425 54.25%
skin sensitisation - 0.8316 83.16%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7404 74.04%
Acute Oral Toxicity (c) III 0.5672 56.72%
Estrogen receptor binding + 0.8352 83.52%
Androgen receptor binding + 0.7826 78.26%
Thyroid receptor binding + 0.6000 60.00%
Glucocorticoid receptor binding + 0.5865 58.65%
Aromatase binding + 0.6477 64.77%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.6836 68.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9909 99.09%

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
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.39% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.84% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.50% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 96.63% 96.76%
CHEMBL3524 P56524 Histone deacetylase 4 96.28% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.23% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.76% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 95.65% 95.93%
CHEMBL204 P00734 Thrombin 95.27% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.84% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.69% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 94.64% 98.59%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 94.43% 97.79%
CHEMBL5203 P33316 dUTP pyrophosphatase 94.15% 99.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.65% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.68% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.61% 94.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 91.02% 96.69%
CHEMBL1801 P00747 Plasminogen 91.02% 92.44%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.38% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.34% 93.10%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.87% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.79% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.85% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.26% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.83% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.78% 89.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.59% 96.90%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.20% 90.93%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.59% 93.65%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.41% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.85% 95.34%
CHEMBL1937 Q92769 Histone deacetylase 2 83.80% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.41% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.72% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.71% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.64% 98.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.73% 95.89%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.50% 92.68%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.35% 93.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.21% 95.56%

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 163103942
LOTUS LTS0006877
wikiData Q104992990