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(1R,2S,3S,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9-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 8219225a-e038-4a71-b8fb-b750533e8ad3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1R,2S,3S,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9-triol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4(C5C6OC)O)OC)O)O)OC)OC)COC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@H]5[C@H]6OC)O)OC)O)O)OC)OC)COC
InChI InChI=1S/C26H43NO8/c1-7-27-12-22(13-31-2)9-8-16(33-4)25-19(22)20(35-6)26(30,21(25)27)24(29)11-15(32-3)14-10-23(25,28)18(24)17(14)34-5/h14-21,28-30H,7-13H2,1-6H3/t14-,15+,16+,17+,18+,19-,20+,21+,22+,23+,24-,25-,26-/m1/s1
InChI Key PTANMXMDKJWUPQ-GUXIHRGDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H43NO8
Molecular Weight 497.60 g/mol
Exact Mass 497.29886733 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP -1.10
Atomic LogP (AlogP) 0.04
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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18-O-methyl-delterine
RefChem:908277
(1R,2S,3S,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-2,8,9-triol

2D Structure

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2D Structure of (1R,2S,3S,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,8,9-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4787 47.87%
Caco-2 - 0.6672 66.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.6563 65.63%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.9173 91.73%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6494 64.94%
P-glycoprotein inhibitior - 0.8730 87.30%
P-glycoprotein substrate + 0.5881 58.81%
CYP3A4 substrate + 0.6755 67.55%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate + 0.3935 39.35%
CYP3A4 inhibition - 0.9163 91.63%
CYP2C9 inhibition - 0.8960 89.60%
CYP2C19 inhibition - 0.8908 89.08%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.9338 93.38%
CYP2C8 inhibition + 0.5636 56.36%
CYP inhibitory promiscuity - 0.9667 96.67%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8809 88.09%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6942 69.42%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5889 58.89%
skin sensitisation - 0.8593 85.93%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7907 79.07%
Acute Oral Toxicity (c) III 0.3894 38.94%
Estrogen receptor binding + 0.7549 75.49%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding + 0.6395 63.95%
Glucocorticoid receptor binding - 0.5398 53.98%
Aromatase binding + 0.6853 68.53%
PPAR gamma + 0.6825 68.25%
Honey bee toxicity - 0.7946 79.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.6626 66.26%

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 98.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.25% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.12% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.63% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.27% 95.17%
CHEMBL4822 P56817 Beta-secretase 1 87.48% 97.35%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.81% 95.36%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 86.36% 95.52%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.70% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.44% 89.05%
CHEMBL5319 Q08345 Epithelial discoidin domain-containing receptor 1 84.83% 90.30%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.64% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.79% 91.03%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.48% 98.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.14% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.69% 97.28%
CHEMBL2581 P07339 Cathepsin D 82.44% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.25% 92.94%
CHEMBL1871 P10275 Androgen Receptor 81.35% 96.43%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.24% 92.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.53% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.27% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.24% 89.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.14% 93.04%

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 101232078
LOTUS LTS0070746
wikiData Q105214525