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CID 44593671

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 bd297da9-dc5a-43d9-b18e-46c739beed04
Taxonomy Alkaloids and derivatives
IUPAC Name [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16?,17?,25-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1
InChI Key PBFGAFDJVQAMRS-KXCMQXIBSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C38H47NO18
Molecular Weight 805.80 g/mol
Exact Mass 805.27931365 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.03
H-Bond Acceptor 19
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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150881-01-9
[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
CHEMBL503447

2D Structure

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2D Structure of CID 44593671

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8740 87.40%
Caco-2 - 0.8427 84.27%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5278 52.78%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8552 85.52%
OATP1B3 inhibitior + 0.9073 90.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9600 96.00%
P-glycoprotein inhibitior + 0.8387 83.87%
P-glycoprotein substrate + 0.7003 70.03%
CYP3A4 substrate + 0.7047 70.47%
CYP2C9 substrate - 0.6071 60.71%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.7700 77.00%
CYP2C9 inhibition - 0.7689 76.89%
CYP2C19 inhibition - 0.7054 70.54%
CYP2D6 inhibition - 0.9450 94.50%
CYP1A2 inhibition - 0.6309 63.09%
CYP2C8 inhibition + 0.5633 56.33%
CYP inhibitory promiscuity - 0.6539 65.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5110 51.10%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.8136 81.36%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4082 40.82%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.8525 85.25%
Acute Oral Toxicity (c) III 0.4652 46.52%
Estrogen receptor binding + 0.7850 78.50%
Androgen receptor binding + 0.7356 73.56%
Thyroid receptor binding + 0.6323 63.23%
Glucocorticoid receptor binding + 0.7218 72.18%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.7563 75.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.7989 79.89%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.19% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.80% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.37% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 95.09% 91.49%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.89% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.82% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.56% 93.10%
CHEMBL2039 P27338 Monoamine oxidase B 87.57% 92.51%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.23% 81.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.93% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.30% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.43% 94.42%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.56% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.33% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 83.87% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 82.07% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.01% 100.00%
CHEMBL5028 O14672 ADAM10 81.65% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.69% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.24% 95.89%

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.
Maytenus chiapensis
Tripterygium wilfordii

Cross-Links

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PubChem 44593671
NPASS NPC76565
LOTUS LTS0217955
wikiData Q105205145