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[(1S,5R,8R,9R,10R,11S,12R,13S,15S,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate

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 250f69b5-0d70-4673-a3d9-9031b5b9d6ff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Danudatine-type diterpenoid alkaloids
IUPAC Name [(1S,5R,8R,9R,10R,11S,12R,13S,15S,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
SMILES (Canonical) CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7)C)C)O
SMILES (Isomeric) CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)[C@@H]5N(C7)C)C)O
InChI InChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3/t20-,21-,24+,25+,26+,28-,29-,30-,31-,32-/m0/s1
InChI Key KTVHQYRUFIKEDO-GOFMXOGOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43NO7
Molecular Weight 553.70 g/mol
Exact Mass 553.30395271 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,5R,8R,9R,10R,11S,12R,13S,15S,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8663 86.63%
Caco-2 - 0.7174 71.74%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5074 50.74%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.9020 90.20%
OCT2 inhibitior - 0.7099 70.99%
BSEP inhibitior + 0.9329 93.29%
P-glycoprotein inhibitior + 0.7925 79.25%
P-glycoprotein substrate + 0.7093 70.93%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6925 69.25%
CYP3A4 inhibition - 0.6889 68.89%
CYP2C9 inhibition - 0.8462 84.62%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.8870 88.70%
CYP2C8 inhibition + 0.7481 74.81%
CYP inhibitory promiscuity - 0.9592 95.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8427 84.27%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6726 67.26%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8403 84.03%
Acute Oral Toxicity (c) III 0.4792 47.92%
Estrogen receptor binding + 0.8014 80.14%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.5233 52.33%
Glucocorticoid receptor binding + 0.7933 79.33%
Aromatase binding + 0.7599 75.99%
PPAR gamma + 0.6325 63.25%
Honey bee toxicity - 0.7772 77.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5482 54.82%
Fish aquatic toxicity + 0.8878 88.78%

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 99.50% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.96% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.42% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.80% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.09% 89.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.60% 82.69%
CHEMBL4208 P20618 Proteasome component C5 92.46% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.70% 92.94%
CHEMBL2535 P11166 Glucose transporter 89.72% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.52% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.06% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.57% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.52% 98.95%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 86.00% 85.83%
CHEMBL340 P08684 Cytochrome P450 3A4 85.47% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.36% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.87% 92.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.72% 96.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.17% 91.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.22% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.07% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.39% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.38% 95.89%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.00% 92.38%

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.
Aconitum variegatum

Cross-Links

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PubChem 162998018
LOTUS LTS0124137
wikiData Q105145981