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[17-Hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-yl] hydrogen sulfate

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 0fb248d1-9c94-468f-af54-ee0ec8860cfd
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H23NO11S/c1-36-19-5-4-14(9-17(19)30)24-25-16-11-22(38-3)23(40-41(33,34)35)12-20(16)39-28(32)27(25)29-7-6-13-8-18(31)21(37-2)10-15(13)26(24)29/h4-5,8-12,30-31H,6-7H2,1-3H3,(H,33,34,35)
InChI Key BSVZYKIGDQUQRZ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H23NO11S
Molecular Weight 581.50 g/mol
Exact Mass 581.09918172 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-Hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-7-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6016 60.16%
Caco-2 - 0.8355 83.55%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.4281 42.81%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8978 89.78%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7222 72.22%
BSEP inhibitior + 0.9652 96.52%
P-glycoprotein inhibitior + 0.8013 80.13%
P-glycoprotein substrate + 0.6822 68.22%
CYP3A4 substrate + 0.6705 67.05%
CYP2C9 substrate - 0.5909 59.09%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.7162 71.62%
CYP2C19 inhibition - 0.7265 72.65%
CYP2D6 inhibition - 0.8587 85.87%
CYP1A2 inhibition - 0.7010 70.10%
CYP2C8 inhibition + 0.7304 73.04%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5644 56.44%
Eye corrosion - 0.9729 97.29%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.7732 77.32%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis + 0.6018 60.18%
Human Ether-a-go-go-Related Gene inhibition - 0.5545 55.45%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8492 84.92%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9592 95.92%
Acute Oral Toxicity (c) III 0.5738 57.38%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding + 0.5152 51.52%
Glucocorticoid receptor binding + 0.7682 76.82%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6711 67.11%
Honey bee toxicity - 0.7649 76.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8905 89.05%

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 98.97% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.01% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.36% 89.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 96.76% 95.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.42% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.16% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.56% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.56% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 90.48% 91.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 89.62% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.42% 93.03%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 89.38% 96.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.00% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.92% 96.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.89% 96.21%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 88.56% 92.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.17% 90.71%
CHEMBL5747 Q92793 CREB-binding protein 85.17% 95.12%
CHEMBL4393 P39900 Matrix metalloproteinase 12 84.38% 92.22%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.06% 93.99%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.26% 95.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.99% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.92% 97.33%
CHEMBL217 P14416 Dopamine D2 receptor 81.51% 95.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.40% 80.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.68% 90.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.67% 93.40%

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 10793379
LOTUS LTS0245751
wikiData Q104945440