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(2S)-2-amino-3-[(1S)-1-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic 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 0c98a5ba-00ac-46c4-8e49-0e8d1971fda7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives
IUPAC Name (2S)-2-amino-3-[(1S)-1-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid
SMILES (Canonical) CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=C)CCCC3=NCC1C)(C)O)C)O)C(CO)SCC(C(=O)O)N
SMILES (Isomeric) C[C@@H]1C[C@]23CCC(=C[C@H]2[C@H]4[C@H]5[C@@H]([C@H](C[C@](O4)(O5)CC6CCC[C@@]7(O6)CC[C@@]8(O7)[C@@](CC[C@@H](O8)CC(=C)CCCC3=NC[C@H]1C)(C)O)C)O)[C@@H](CO)SC[C@H](C(=O)O)N
InChI InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(24-48)58-25-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32?,33+,34-,35-,37-,38+,39-,41+,42-,43+,44+,45-/m1/s1
InChI Key LFJGSGOBUAJRGA-KDZACSJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70N2O10S
Molecular Weight 831.10 g/mol
Exact Mass 830.47511761 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-amino-3-[(1S)-1-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5120 51.20%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4450 44.50%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9656 96.56%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.7530 75.30%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8449 84.49%
CYP3A4 inhibition - 0.9542 95.42%
CYP2C9 inhibition - 0.8514 85.14%
CYP2C19 inhibition - 0.7739 77.39%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition - 0.8466 84.66%
CYP2C8 inhibition + 0.8114 81.14%
CYP inhibitory promiscuity - 0.9713 97.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5064 50.64%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7024 70.24%
Skin corrosion - 0.9099 90.99%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3879 38.79%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5321 53.21%
skin sensitisation - 0.7996 79.96%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9621 96.21%
Acute Oral Toxicity (c) III 0.5999 59.99%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.7482 74.82%
Thyroid receptor binding - 0.5390 53.90%
Glucocorticoid receptor binding + 0.7168 71.68%
Aromatase binding + 0.6777 67.77%
PPAR gamma + 0.7054 70.54%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9100 91.00%

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 99.08% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.05% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.76% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.92% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.34% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.74% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.34% 93.56%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.69% 98.46%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.26% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.84% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.65% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.85% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.00% 86.33%
CHEMBL2514 O95665 Neurotensin receptor 2 82.44% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.94% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.78% 93.04%
CHEMBL1914 P06276 Butyrylcholinesterase 80.72% 95.00%

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 101100165
LOTUS LTS0007039
wikiData Q105151037