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

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 4a827942-10f9-495c-a004-e2e7120dca8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
SMILES (Canonical) CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)O)COC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7O)OC)OCO5)O)COC
InChI InChI=1S/C24H37NO6/c1-4-25-10-21(11-28-2)6-5-17(26)24-14-7-13-15(29-3)8-22(18(14)19(13)27)23(20(24)25,9-16(21)24)31-12-30-22/h13-20,26-27H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24-/m1/s1
InChI Key KQTYZLYEIVFWNS-ZZFWKKAZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H37NO6
Molecular Weight 435.60 g/mol
Exact Mass 435.26208790 g/mol
Topological Polar Surface Area (TPSA) 80.60 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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

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 - 0.5652 56.52%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6960 69.60%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9063 90.63%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6552 65.52%
P-glycoprotein inhibitior - 0.9066 90.66%
P-glycoprotein substrate + 0.5914 59.14%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3849 38.49%
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 + 0.6117 61.17%
CYP inhibitory promiscuity - 0.9358 93.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5492 54.92%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7008 70.08%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.7033 70.33%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6276 62.76%
Acute Oral Toxicity (c) III 0.4324 43.24%
Estrogen receptor binding + 0.7317 73.17%
Androgen receptor binding + 0.7597 75.97%
Thyroid receptor binding + 0.7222 72.22%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding + 0.7066 70.66%
PPAR gamma + 0.5934 59.34%
Honey bee toxicity - 0.7576 75.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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 98.43% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.86% 85.14%
CHEMBL204 P00734 Thrombin 97.04% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.97% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.80% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 93.50% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 91.61% 95.93%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.50% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.59% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.07% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.57% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.20% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 88.00% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.24% 92.94%
CHEMBL230 P35354 Cyclooxygenase-2 85.73% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.98% 96.43%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.76% 97.28%
CHEMBL259 P32245 Melanocortin receptor 4 82.52% 95.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.06% 97.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.93% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.84% 96.38%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.82% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.42% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.33% 95.50%
CHEMBL2581 P07339 Cathepsin D 81.31% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.46% 86.33%

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.
Delphinium anthriscifolium

Cross-Links

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PubChem 163027050
LOTUS LTS0123168
wikiData Q105144807