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[(1S,2S,3S,4S,5S,6R,8S,9R,10S,13S,16R,17R)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

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 c920d56a-236a-4b76-b7a1-1a62b4003f12
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2S,3S,4S,5S,6R,8S,9R,10S,13S,16R,17R)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)O)COC
SMILES (Isomeric) CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6OC(=O)C)OC)O)O)O)COC
InChI InChI=1S/C25H39NO7/c1-5-26-11-22(12-31-3)7-6-18(28)25-15-8-14-16(32-4)9-23(29,19(15)20(14)33-13(2)27)24(30,21(25)26)10-17(22)25/h14-21,28-30H,5-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20-,21+,22-,23-,24+,25+/m0/s1
InChI Key QAFUNFQLCIKXQS-JVQWRJSWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO7
Molecular Weight 465.60 g/mol
Exact Mass 465.27265258 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3S,4S,5S,6R,8S,9R,10S,13S,16R,17R)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4761 47.61%
Caco-2 - 0.7101 71.01%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4939 49.39%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5569 55.69%
P-glycoprotein inhibitior - 0.7830 78.30%
P-glycoprotein substrate + 0.6244 62.44%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.4774 47.74%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3781 37.81%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6513 65.13%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6770 67.70%
Acute Oral Toxicity (c) I 0.3792 37.92%
Estrogen receptor binding + 0.8503 85.03%
Androgen receptor binding + 0.7275 72.75%
Thyroid receptor binding + 0.5979 59.79%
Glucocorticoid receptor binding + 0.5576 55.76%
Aromatase binding + 0.6606 66.06%
PPAR gamma + 0.6135 61.35%
Honey bee toxicity - 0.7461 74.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity - 0.3939 39.39%

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 99.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.35% 85.14%
CHEMBL204 P00734 Thrombin 97.19% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.40% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.04% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.13% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.00% 96.95%
CHEMBL2581 P07339 Cathepsin D 89.72% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.61% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.48% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.38% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.60% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 85.40% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.04% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.02% 97.28%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.01% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.65% 95.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.45% 98.99%
CHEMBL226 P30542 Adenosine A1 receptor 84.19% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.59% 92.62%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.57% 95.52%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.00% 95.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.66% 95.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.50% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.37% 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 uncinatum

Cross-Links

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PubChem 163027589
LOTUS LTS0025194
wikiData Q105217378