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(1S,2S,4S,6S,9S,10S,11R,13S,15S,16R,17R,18R,19S)-8-ethyl-13,19-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11,15-tetrol

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 fc722574-1e92-4a28-955e-77ba3f22f47f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name (1S,2S,4S,6S,9S,10S,11R,13S,15S,16R,17R,18R,19S)-8-ethyl-13,19-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11,15-tetrol
SMILES (Canonical) CCN1CC23C(O2)CC(C45C3C(C(C41)(C6(CC(C7CC5C6C7O)OC)O)O)OC)O
SMILES (Isomeric) CCN1C[C@@]23[C@@H](O2)C[C@@H]([C@@]45[C@@H]3[C@@H]([C@@]([C@H]41)([C@]6(C[C@@H](C7C[C@@H]5[C@@H]6[C@H]7O)OC)O)O)OC)O
InChI InChI=1S/C22H33NO7/c1-4-23-8-19-13(30-19)6-12(24)21-10-5-9-11(28-2)7-20(26,14(10)15(9)25)22(27,18(21)23)17(29-3)16(19)21/h9-18,24-27H,4-8H2,1-3H3/t9?,10-,11+,12+,13+,14-,15+,16-,17+,18+,19+,20-,21+,22-/m1/s1
InChI Key LQCJJMPZGLBYHH-UEYKKHFBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33NO7
Molecular Weight 423.50 g/mol
Exact Mass 423.22570239 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.27
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,6S,9S,10S,11R,13S,15S,16R,17R,18R,19S)-8-ethyl-13,19-dimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11,15-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5925 59.25%
Caco-2 - 0.6978 69.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.8252 82.52%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9253 92.53%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7977 79.77%
P-glycoprotein inhibitior - 0.9008 90.08%
P-glycoprotein substrate + 0.5862 58.62%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 0.8182 81.82%
CYP2D6 substrate + 0.3566 35.66%
CYP3A4 inhibition - 0.9432 94.32%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.8474 84.74%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition - 0.8841 88.41%
CYP2C8 inhibition + 0.4938 49.38%
CYP inhibitory promiscuity - 0.9759 97.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5723 57.23%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9516 95.16%
Skin irritation - 0.7769 77.69%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis + 0.5796 57.96%
Human Ether-a-go-go-Related Gene inhibition - 0.3642 36.42%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8421 84.21%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7887 78.87%
Acute Oral Toxicity (c) III 0.3762 37.62%
Estrogen receptor binding + 0.6711 67.11%
Androgen receptor binding + 0.7097 70.97%
Thyroid receptor binding + 0.7202 72.02%
Glucocorticoid receptor binding - 0.4634 46.34%
Aromatase binding + 0.6826 68.26%
PPAR gamma + 0.6554 65.54%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.7298 72.98%

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 98.54% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.41% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.72% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.57% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 89.78% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.58% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 86.99% 89.63%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.66% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.49% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.49% 96.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.49% 95.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.77% 95.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.69% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.29% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.91% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 82.82% 91.96%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.72% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.53% 94.00%
CHEMBL204 P00734 Thrombin 81.39% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.06% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%

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 163194310
LOTUS LTS0031498
wikiData Q105155477