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Hippocrateine I

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 32a34e44-08d5-4508-b01e-730311e0b89f
Taxonomy Alkaloids and derivatives
IUPAC Name [21,22,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(68-42(57)29-14-11-10-12-15-29)47(22-61-25(3)51)39(65-28(6)54)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3
InChI Key RTDUSTYBGFBJCI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H52N2O19
Molecular Weight 960.90 g/mol
Exact Mass 960.31642743 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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132185-31-0
Evonine, 8-(acetyloxy)-O1-benzoyl-O1,O2-dideacetyl-8-deoxo-O2-((1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl)-, (8alpha)-
[21,22,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate

2D Structure

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2D Structure of Hippocrateine I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5512 55.12%
Caco-2 - 0.8531 85.31%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4826 48.26%
OATP2B1 inhibitior - 0.5776 57.76%
OATP1B1 inhibitior + 0.8314 83.14%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9544 95.44%
BSEP inhibitior + 0.9915 99.15%
P-glycoprotein inhibitior + 0.8191 81.91%
P-glycoprotein substrate + 0.7856 78.56%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate + 0.5985 59.85%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.7977 79.77%
CYP2C9 inhibition - 0.6218 62.18%
CYP2C19 inhibition - 0.6195 61.95%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.7401 74.01%
CYP2C8 inhibition + 0.7681 76.81%
CYP inhibitory promiscuity - 0.5932 59.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4845 48.45%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.8186 81.86%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7567 75.67%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8970 89.70%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7210 72.10%
Acute Oral Toxicity (c) III 0.5223 52.23%
Estrogen receptor binding + 0.8060 80.60%
Androgen receptor binding + 0.7641 76.41%
Thyroid receptor binding + 0.6885 68.85%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding + 0.6469 64.69%
PPAR gamma + 0.7729 77.29%
Honey bee toxicity - 0.7092 70.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8743 87.43%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.80% 86.33%
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.35% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.29% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.28% 97.25%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.90% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.90% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.65% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.18% 82.69%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.90% 95.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.20% 94.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.62% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.40% 96.00%
CHEMBL3891 P07384 Calpain 1 87.89% 93.04%
CHEMBL4208 P20618 Proteasome component C5 87.48% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.76% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.24% 95.56%
CHEMBL5028 O14672 ADAM10 85.65% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.56% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 85.31% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.32% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.30% 83.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.25% 96.67%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.49% 87.67%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.29% 91.43%

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.
Semialarium mexicanum

Cross-Links

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PubChem 164325
LOTUS LTS0048056
wikiData Q104252948