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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

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 e459593c-732e-4745-8ac8-70a1cec64c59
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
SMILES (Canonical) CCN1C2C34C(CCC(C3C(C2(C5(CC(C6CC4C5C6OC)OC)O)O)OC)(C1=O)COC(=O)C7=CC=CC=C7N)OC
SMILES (Isomeric) CCN1[C@H]2[C@@]34[C@H](CC[C@]([C@H]3[C@@H]([C@@]2([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)(C1=O)COC(=O)C7=CC=CC=C7N)OC
InChI InChI=1S/C32H44N2O9/c1-6-34-27-31-18-13-17-20(39-2)14-30(37,22(18)23(17)41-4)32(27,38)25(42-5)24(31)29(28(34)36,12-11-21(31)40-3)15-43-26(35)16-9-7-8-10-19(16)33/h7-10,17-18,20-25,27,37-38H,6,11-15,33H2,1-5H3/t17-,18-,20+,21+,22-,23+,24-,25+,27+,29+,30-,31+,32-/m1/s1
InChI Key ABHLLCOMIOJWIA-PBZIOZNRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44N2O9
Molecular Weight 600.70 g/mol
Exact Mass 600.30468099 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 10
H-Bond Donor 3
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,13R,16S,17S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6769 67.69%
Caco-2 - 0.7930 79.30%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4635 46.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8750 87.50%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9429 94.29%
P-glycoprotein inhibitior + 0.6395 63.95%
P-glycoprotein substrate + 0.6994 69.94%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 0.5889 58.89%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition - 0.6900 69.00%
CYP2C9 inhibition - 0.8419 84.19%
CYP2C19 inhibition - 0.8344 83.44%
CYP2D6 inhibition - 0.8681 86.81%
CYP1A2 inhibition - 0.8777 87.77%
CYP2C8 inhibition + 0.7261 72.61%
CYP inhibitory promiscuity - 0.9298 92.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4117 41.17%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6548 65.48%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7827 78.27%
Acute Oral Toxicity (c) III 0.5974 59.74%
Estrogen receptor binding + 0.8539 85.39%
Androgen receptor binding + 0.7789 77.89%
Thyroid receptor binding + 0.5678 56.78%
Glucocorticoid receptor binding + 0.6200 62.00%
Aromatase binding + 0.7351 73.51%
PPAR gamma + 0.7651 76.51%
Honey bee toxicity - 0.7214 72.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8654 86.54%

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 99.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.08% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.53% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.11% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.91% 82.69%
CHEMBL2581 P07339 Cathepsin D 90.50% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL204 P00734 Thrombin 88.49% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.88% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.19% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.09% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.80% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.03% 94.00%
CHEMBL299 P17252 Protein kinase C alpha 81.61% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.40% 93.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.05% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%

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 elatum

Cross-Links

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PubChem 101630685
LOTUS LTS0223948
wikiData Q104908611