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(1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,6,21-triol

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 c5017e4e-21b3-442a-bdf7-1a7411e80c63
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,6,21-triol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)O)OCO5)O)OC)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)O)OCO5)O)OC)C
InChI InChI=1S/C24H37NO7/c1-5-25-10-20(2)7-6-14(29-3)23-17(20)18(27)24(19(23)25)22(31-11-32-24)9-13(26)12-8-21(23,28)16(22)15(12)30-4/h12-19,26-28H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,24-/m1/s1
InChI Key MGAIQHPJACUASC-LRGMBMJUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H37NO7
Molecular Weight 451.60 g/mol
Exact Mass 451.25700252 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,3S,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,6,21-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6828 68.28%
Caco-2 - 0.6173 61.73%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.6960 69.60%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.9135 91.35%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5305 53.05%
P-glycoprotein inhibitior - 0.8739 87.39%
P-glycoprotein substrate + 0.6062 60.62%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6574 65.74%
CYP3A4 inhibition - 0.9020 90.20%
CYP2C9 inhibition - 0.9087 90.87%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.9296 92.96%
CYP2C8 inhibition + 0.6004 60.04%
CYP inhibitory promiscuity - 0.9358 93.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5492 54.92%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7392 73.92%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7796 77.96%
Acute Oral Toxicity (c) III 0.4324 43.24%
Estrogen receptor binding + 0.6979 69.79%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.7142 71.42%
Glucocorticoid receptor binding - 0.5224 52.24%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.6402 64.02%
Honey bee toxicity - 0.7268 72.68%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.5959 59.59%

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 98.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.80% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.28% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.20% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.45% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.28% 97.28%
CHEMBL2581 P07339 Cathepsin D 87.79% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.55% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.23% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.14% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.98% 97.14%
CHEMBL1871 P10275 Androgen Receptor 84.32% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.14% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.84% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.56% 92.94%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.51% 87.16%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.29% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163060806
LOTUS LTS0143787
wikiData Q105163156