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[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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 32bac0bf-daf5-417b-afc4-612f7b5912ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)COC
SMILES (Isomeric) CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)COC
InChI InChI=1S/C31H43NO8/c1-32-15-28(16-36-2)12-11-19(37-3)31-18-13-29(34)20(38-4)14-30(35,22(25(31)32)23(39-5)24(28)31)21(18)26(29)40-27(33)17-9-7-6-8-10-17/h6-10,18-26,34-35H,11-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,28+,29+,30-,31+/m1/s1
InChI Key BWXRTWZAFJTQJP-LKYUUROSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H43NO8
Molecular Weight 557.70 g/mol
Exact Mass 557.29886733 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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 + 0.7303 73.03%
Caco-2 - 0.7298 72.98%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.4488 44.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7349 73.49%
BSEP inhibitior + 0.8420 84.20%
P-glycoprotein inhibitior + 0.5888 58.88%
P-glycoprotein substrate + 0.6367 63.67%
CYP3A4 substrate + 0.7110 71.10%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate + 0.3578 35.78%
CYP3A4 inhibition - 0.7108 71.08%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9013 90.13%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.9311 93.11%
CYP2C8 inhibition + 0.7193 71.93%
CYP inhibitory promiscuity - 0.9610 96.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5842 58.42%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.7754 77.54%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6682 66.82%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5483 54.83%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7724 77.24%
Acute Oral Toxicity (c) I 0.4349 43.49%
Estrogen receptor binding + 0.8318 83.18%
Androgen receptor binding + 0.6727 67.27%
Thyroid receptor binding + 0.5916 59.16%
Glucocorticoid receptor binding - 0.5707 57.07%
Aromatase binding + 0.7509 75.09%
PPAR gamma + 0.7276 72.76%
Honey bee toxicity - 0.8460 84.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.7512 75.12%

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 98.84% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.79% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.76% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.00% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.60% 99.23%
CHEMBL4208 P20618 Proteasome component C5 89.28% 90.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.90% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.75% 95.56%
CHEMBL5028 O14672 ADAM10 87.46% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.78% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.90% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.42% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.98% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.72% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.31% 94.08%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.14% 87.50%

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 staphisagria

Cross-Links

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PubChem 162865402
LOTUS LTS0008874
wikiData Q104947760