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2-hydroxy-N-[(9S)-5,13,19-trimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(12),2,4,7,13,18-hexaen-9-yl]acetamide

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 8670096d-637f-4110-9460-ab7832f802e9
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 2-hydroxy-N-[(9S)-5,13,19-trimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(12),2,4,7,13,18-hexaen-9-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H23NO8/c1-27-16-7-5-11-13(8-15(16)25)14(23-17(26)9-24)6-4-12-18(11)20(29-3)22-21(19(12)28-2)30-10-31-22/h5,7-8,14,24H,4,6,9-10H2,1-3H3,(H,23,26)/t14-/m0/s1
InChI Key CKRTZGIIFBVZAK-AWEZNQCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H23NO8
Molecular Weight 429.40 g/mol
Exact Mass 429.14236669 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[(9S)-5,13,19-trimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(12),2,4,7,13,18-hexaen-9-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7883 78.83%
Caco-2 + 0.6214 62.14%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.5947 59.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9163 91.63%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior - 0.5639 56.39%
P-glycoprotein substrate + 0.7922 79.22%
CYP3A4 substrate + 0.6894 68.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8279 82.79%
CYP3A4 inhibition + 0.6430 64.30%
CYP2C9 inhibition - 0.8697 86.97%
CYP2C19 inhibition - 0.8146 81.46%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.7822 78.22%
CYP2C8 inhibition + 0.8279 82.79%
CYP inhibitory promiscuity - 0.8376 83.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6672 66.72%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9508 95.08%
Skin irritation - 0.7881 78.81%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.7740 77.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4498 44.98%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5767 57.67%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6661 66.61%
Acute Oral Toxicity (c) III 0.6555 65.55%
Estrogen receptor binding + 0.8447 84.47%
Androgen receptor binding + 0.8152 81.52%
Thyroid receptor binding + 0.6640 66.40%
Glucocorticoid receptor binding + 0.8536 85.36%
Aromatase binding - 0.5297 52.97%
PPAR gamma + 0.6801 68.01%
Honey bee toxicity - 0.8978 89.78%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4515 45.15%

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 97.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 95.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.22% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.08% 92.62%
CHEMBL2535 P11166 Glucose transporter 91.01% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.56% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.25% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.24% 96.33%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 86.16% 92.38%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.60% 82.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.34% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.75% 92.88%
CHEMBL4208 P20618 Proteasome component C5 83.45% 90.00%
CHEMBL261 P00915 Carbonic anhydrase I 82.60% 96.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.19% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 82.12% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.46% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.40% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.05% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.83% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.49% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.25% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.06% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.03% 97.14%

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.
Gloriosa superba

Cross-Links

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PubChem 24795806
LOTUS LTS0036219
wikiData Q104962719