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(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 furan-2-carboxylate

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 0aa201c0-9db7-465c-bb0c-0f752869ec96
Taxonomy Alkaloids and derivatives
IUPAC Name (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 furan-2-carboxylate
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)C6=CC=CO6)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) 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)C6=CC=CO6)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-37(50)26-13-11-15-52-26)33(58-23(6)46)29(55-20(3)43)27-31(57-22(5)45)41(40,39(32,9)51)61-38(27,8)16-53-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3
InChI Key LLRPKNRXKNCMJG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H47NO19
Molecular Weight 857.80 g/mol
Exact Mass 857.27422827 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 20
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (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 furan-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7924 79.24%
Caco-2 - 0.8513 85.13%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5839 58.39%
OATP2B1 inhibitior + 0.5633 56.33%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.8270 82.70%
P-glycoprotein substrate + 0.7274 72.74%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 0.6014 60.14%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.7499 74.99%
CYP2C9 inhibition - 0.6989 69.89%
CYP2C19 inhibition - 0.6248 62.48%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.6036 60.36%
CYP2C8 inhibition + 0.6814 68.14%
CYP inhibitory promiscuity - 0.5478 54.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4713 47.13%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.8446 84.46%
Skin corrosion - 0.9484 94.84%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6967 69.67%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8500 85.00%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7789 77.89%
Acute Oral Toxicity (c) III 0.4805 48.05%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.6375 63.75%
PPAR gamma + 0.7517 75.17%
Honey bee toxicity - 0.7304 73.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.8132 81.32%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.82% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.67% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.98% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.19% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.72% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.48% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 90.38% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.77% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.71% 91.11%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.96% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.91% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.60% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 84.13% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.92% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.10% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.76% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%
CHEMBL2039 P27338 Monoamine oxidase B 81.65% 92.51%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.49% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.45% 97.09%
CHEMBL4208 P20618 Proteasome component C5 80.42% 90.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.01% 96.67%

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 163038271
LOTUS LTS0195825
wikiData Q105153685