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

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 61b8adb7-9b27-4e7b-ac36-0c59e12c48e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1R,2S,3S,4S,5R,6S,8R,12R,13S,16R,19S,20R)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-one
SMILES (Canonical) CCN1CC2(CCC(C34C2C(=O)C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C(=O)[C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC)C
InChI InChI=1S/C25H37NO7/c1-6-26-11-21(2)8-7-15(30-4)24-18(21)19(27)25(20(24)26)23(32-12-33-25)10-14(29-3)13-9-22(24,28)17(23)16(13)31-5/h13-18,20,28H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18-,20+,21+,22+,23-,24-,25-/m1/s1
InChI Key TXYJTEYUHCHSBK-PADNZBRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H37NO7
Molecular Weight 463.60 g/mol
Exact Mass 463.25700252 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

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,12R,13S,16R,19S,20R)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6757 67.57%
Caco-2 + 0.5566 55.66%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6438 64.38%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.9026 90.26%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6790 67.90%
P-glycoprotein inhibitior - 0.7032 70.32%
P-glycoprotein substrate + 0.5783 57.83%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7323 73.23%
CYP3A4 inhibition - 0.8333 83.33%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9260 92.60%
CYP2C8 inhibition + 0.5523 55.23%
CYP inhibitory promiscuity - 0.9363 93.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5481 54.81%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6490 64.90%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5444 54.44%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4782 47.82%
Acute Oral Toxicity (c) III 0.4927 49.27%
Estrogen receptor binding + 0.8184 81.84%
Androgen receptor binding + 0.7706 77.06%
Thyroid receptor binding + 0.6556 65.56%
Glucocorticoid receptor binding - 0.4923 49.23%
Aromatase binding + 0.5969 59.69%
PPAR gamma + 0.6212 62.12%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.5560 55.60%

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 98.17% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.17% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.02% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.08% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.47% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.27% 97.28%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.31% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.41% 94.00%
CHEMBL1871 P10275 Androgen Receptor 85.28% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.28% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.53% 92.62%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.92% 94.78%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.29% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.70% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.26% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.96% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.75% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.71% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.68% 93.00%

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.
Delphinium barbeyi

Cross-Links

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PubChem 101826493
LOTUS LTS0198814
wikiData Q105267164