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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-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 5e21664d-b744-40bf-8067-e2969590273f
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,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
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)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
InChI InChI=1S/C33H46N2O9/c1-6-35-15-30(16-43-28(37)18-9-7-8-10-21(18)34)12-11-23(41-4)32-20-13-19-22(40-3)14-31(38,24(20)25(19)44-17(2)36)33(39,29(32)35)27(42-5)26(30)32/h7-10,19-20,22-27,29,38-39H,6,11-16,34H2,1-5H3/t19-,20-,22+,23+,24-,25+,26-,27+,29+,30+,31-,32+,33-/m1/s1
InChI Key PTCCBUGQYSDZBB-PDVHHVOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46N2O9
Molecular Weight 614.70 g/mol
Exact Mass 614.32033105 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 11
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,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-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 - 0.5635 56.35%
Caco-2 - 0.8132 81.32%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4740 47.40%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9603 96.03%
P-glycoprotein inhibitior + 0.6903 69.03%
P-glycoprotein substrate + 0.7494 74.94%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.5881 58.81%
CYP2D6 substrate - 0.8092 80.92%
CYP3A4 inhibition - 0.7932 79.32%
CYP2C9 inhibition - 0.8961 89.61%
CYP2C19 inhibition - 0.8761 87.61%
CYP2D6 inhibition - 0.8571 85.71%
CYP1A2 inhibition - 0.8586 85.86%
CYP2C8 inhibition + 0.7589 75.89%
CYP inhibitory promiscuity - 0.9710 97.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6043 60.43%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6968 69.68%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6138 61.38%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8274 82.74%
Acute Oral Toxicity (c) III 0.5442 54.42%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.5674 56.74%
Glucocorticoid receptor binding + 0.5688 56.88%
Aromatase binding + 0.7018 70.18%
PPAR gamma + 0.7712 77.12%
Honey bee toxicity - 0.7095 70.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8441 84.41%

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 99.75% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.59% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.87% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.18% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.40% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.24% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.00% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 88.79% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 86.46% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.28% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.25% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 84.45% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.95% 94.00%
CHEMBL2581 P07339 Cathepsin D 83.89% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.65% 95.56%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.65% 94.08%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.35% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.94% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.82% 92.62%

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 andersonii
Delphinium elatum

Cross-Links

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PubChem 101630688
LOTUS LTS0180698
wikiData Q104402047