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[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-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 dfc53b12-7e4d-45ea-a15a-07fc4c924ce0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H41NO8/c1-4-31-14-27(15-32)11-10-20(33)29-18-12-17-19(37-2)13-28(35,30(36,26(29)31)24(38-3)23(27)29)21(18)22(17)39-25(34)16-8-6-5-7-9-16/h5-9,17-24,26,32-33,35-36H,4,10-15H2,1-3H3/t17-,18-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30+/m1/s1
InChI Key MOGNLAYWFKQVBD-MFUOTOKZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H41NO8
Molecular Weight 543.60 g/mol
Exact Mass 543.28321727 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.83
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 6

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,9R,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-13-(hydroxymethyl)-6,18-dimethoxy-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 + 0.5789 57.89%
Caco-2 - 0.7994 79.94%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5342 53.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8822 88.22%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8448 84.48%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.6861 68.61%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7321 73.21%
CYP3A4 inhibition - 0.6956 69.56%
CYP2C9 inhibition - 0.9000 90.00%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition - 0.9120 91.20%
CYP2C8 inhibition + 0.7094 70.94%
CYP inhibitory promiscuity - 0.9570 95.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6249 62.49%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.7485 74.85%
Human Ether-a-go-go-Related Gene inhibition + 0.8814 88.14%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5720 57.20%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8937 89.37%
Acute Oral Toxicity (c) III 0.4248 42.48%
Estrogen receptor binding + 0.8530 85.30%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding - 0.5676 56.76%
Aromatase binding + 0.6838 68.38%
PPAR gamma + 0.7095 70.95%
Honey bee toxicity - 0.7716 77.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.4786 47.86%

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 98.80% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.24% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.23% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.05% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.10% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.02% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.99% 94.08%
CHEMBL5028 O14672 ADAM10 84.84% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.20% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.10% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.04% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.02% 96.61%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.95% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.55% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.42% 95.83%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.40% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 162993377
LOTUS LTS0199806
wikiData Q105168892