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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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 10946880-7475-497f-b0b7-27f79d95d407
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)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@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)OC)O)O)OC)OC)COC
InChI InChI=1S/C32H45NO8/c1-6-33-16-29(17-37-2)13-12-22(39-4)31-20-14-19-21(38-3)15-30(35,32(36,28(31)33)26(40-5)25(29)31)23(20)24(19)41-27(34)18-10-8-7-9-11-18/h7-11,19-26,28,35-36H,6,12-17H2,1-5H3/t19-,20-,21+,22-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m1/s1
InChI Key LHHMELNNWQOVML-MAZQKYIGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H45NO8
Molecular Weight 571.70 g/mol
Exact Mass 571.31451739 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5951 59.51%
Caco-2 - 0.7578 75.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.4539 45.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9257 92.57%
P-glycoprotein inhibitior - 0.4390 43.90%
P-glycoprotein substrate + 0.6789 67.89%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 0.8109 81.09%
CYP2D6 substrate - 0.7125 71.25%
CYP3A4 inhibition - 0.6845 68.45%
CYP2C9 inhibition - 0.9150 91.50%
CYP2C19 inhibition - 0.9106 91.06%
CYP2D6 inhibition - 0.9085 90.85%
CYP1A2 inhibition - 0.9209 92.09%
CYP2C8 inhibition + 0.7933 79.33%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5933 59.33%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.7785 77.85%
Human Ether-a-go-go-Related Gene inhibition + 0.8210 82.10%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5970 59.70%
skin sensitisation - 0.8749 87.49%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8808 88.08%
Acute Oral Toxicity (c) I 0.3796 37.96%
Estrogen receptor binding + 0.8520 85.20%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding + 0.6213 62.13%
Glucocorticoid receptor binding - 0.5806 58.06%
Aromatase binding + 0.7211 72.11%
PPAR gamma + 0.7345 73.45%
Honey bee toxicity - 0.7785 77.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5145 51.45%
Fish aquatic toxicity + 0.7849 78.49%

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 99.11% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.51% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.01% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.07% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.64% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.20% 98.95%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.45% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.03% 93.03%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.47% 94.08%
CHEMBL5028 O14672 ADAM10 83.87% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.71% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.45% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.07% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.77% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.45% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.40% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.34% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.16% 85.14%
CHEMBL4208 P20618 Proteasome component C5 80.12% 90.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.00% 96.47%

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 biternatum

Cross-Links

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PubChem 163191099
LOTUS LTS0235616
wikiData Q105151762