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(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9-diol

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 021640b6-2622-438b-ba5f-09861724e13c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9-diol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)OC)COC
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]6O)OC)OC)O)OC)OC)COC
InChI InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(34-6,18(15)19(14)28)26(29,22(25)27)21(33-5)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
InChI Key AKFDATUFYUIEJM-FQCWPTJPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H43NO7
Molecular Weight 481.60 g/mol
Exact Mass 481.30395271 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 8
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,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6876 68.76%
Caco-2 - 0.6435 64.35%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4651 46.51%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9095 90.95%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7287 72.87%
P-glycoprotein inhibitior - 0.8692 86.92%
P-glycoprotein substrate + 0.6470 64.70%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 0.8228 82.28%
CYP2D6 substrate + 0.4426 44.26%
CYP3A4 inhibition - 0.8601 86.01%
CYP2C9 inhibition - 0.8965 89.65%
CYP2C19 inhibition - 0.8949 89.49%
CYP2D6 inhibition - 0.9042 90.42%
CYP1A2 inhibition - 0.9324 93.24%
CYP2C8 inhibition + 0.6624 66.24%
CYP inhibitory promiscuity - 0.9022 90.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.5834 58.34%
Human Ether-a-go-go-Related Gene inhibition + 0.6858 68.58%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.6690 66.90%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7671 76.71%
Acute Oral Toxicity (c) III 0.4698 46.98%
Estrogen receptor binding + 0.7670 76.70%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding + 0.6701 67.01%
Glucocorticoid receptor binding - 0.5108 51.08%
Aromatase binding + 0.7204 72.04%
PPAR gamma + 0.6754 67.54%
Honey bee toxicity - 0.7440 74.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.5758 57.58%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.31% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.88% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.66% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 93.68% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.93% 95.58%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 90.60% 95.52%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.14% 95.36%
CHEMBL4302 P08183 P-glycoprotein 1 88.40% 92.98%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.13% 96.38%
CHEMBL1871 P10275 Androgen Receptor 86.05% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.85% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 85.17% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.94% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.51% 97.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.89% 89.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.38% 90.17%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 82.38% 92.38%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.21% 95.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.16% 96.61%
CHEMBL3820 P35557 Hexokinase type IV 81.65% 91.96%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.57% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.57% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.45% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.78% 96.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.59% 91.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.31% 97.50%

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 tatsienense

Cross-Links

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PubChem 162965552
LOTUS LTS0057480
wikiData Q104913601