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[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-6,8,9-trihydroxy-16,18-dimethoxy-13-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 22c4eb00-1fbe-4791-ab7f-d10cafba1ce5
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,17R,18S)-11-ethyl-6,8,9-trihydroxy-16,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)O)O)O)OC)OC)C
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)C7=CC=CC=C7)O)O)O)OC)OC)C
InChI InChI=1S/C30H41NO7/c1-5-31-15-27(2)12-11-20(36-3)29-18-13-17-19(32)14-28(34,30(35,26(29)31)24(37-4)23(27)29)21(18)22(17)38-25(33)16-9-7-6-8-10-16/h6-10,17-24,26,32,34-35H,5,11-15H2,1-4H3/t17-,18-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30-/m1/s1
InChI Key CFQCSBMXAIKJLN-FUYFFLBFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H41NO7
Molecular Weight 527.60 g/mol
Exact Mass 527.28830265 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

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,17R,18S)-11-ethyl-6,8,9-trihydroxy-16,18-dimethoxy-13-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 - 0.6149 61.49%
Caco-2 - 0.7726 77.26%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5298 52.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8816 88.16%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7437 74.37%
P-glycoprotein inhibitior - 0.5064 50.64%
P-glycoprotein substrate + 0.6701 67.01%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7107 71.07%
CYP3A4 inhibition - 0.8434 84.34%
CYP2C9 inhibition - 0.9025 90.25%
CYP2C19 inhibition - 0.9029 90.29%
CYP2D6 inhibition - 0.9208 92.08%
CYP1A2 inhibition - 0.9245 92.45%
CYP2C8 inhibition + 0.7485 74.85%
CYP inhibitory promiscuity - 0.9681 96.81%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6107 61.07%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.7640 76.40%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7942 79.42%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5827 58.27%
skin sensitisation - 0.8709 87.09%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.9594 95.94%
Acute Oral Toxicity (c) I 0.4097 40.97%
Estrogen receptor binding + 0.7950 79.50%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding + 0.6661 66.61%
Glucocorticoid receptor binding - 0.5656 56.56%
Aromatase binding + 0.6853 68.53%
PPAR gamma + 0.7147 71.47%
Honey bee toxicity - 0.7198 71.98%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7702 77.02%

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 99.42% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.37% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.04% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.00% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.37% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.52% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.17% 97.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.68% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.23% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.68% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.00% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.17% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 81.03% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.71% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.30% 100.00%

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 verdunense

Cross-Links

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PubChem 162874504
LOTUS LTS0255696
wikiData Q104956875