PlantaeDB Logo
Login Sign-up

(1S,2R,3R,4S,5S,6S,8S,12S,13R,16R,19S,20S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-3-ol

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

Top
Internal ID bbc5f39d-b7e7-4a46-bc11-56fe2113f67a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (1S,2R,3R,4S,5S,6S,8S,12S,13R,16R,19S,20S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-3-ol
SMILES (Canonical) CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4C6(C7OC)O)OC)OCO5)OC)COC
SMILES (Isomeric) CCN1C[C@]2(CC[C@@H]([C@]34[C@H]2C[C@]5([C@@H]31)[C@@]6(C[C@@H]([C@@H]7C[C@H]4[C@]6([C@H]7OC)O)OC)OCO5)OC)COC
InChI InChI=1S/C26H41NO7/c1-6-27-12-22(13-29-2)8-7-19(31-4)25-17-9-15-16(30-3)10-24(26(17,28)20(15)32-5)23(21(25)27,11-18(22)25)33-14-34-24/h15-21,28H,6-14H2,1-5H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+/m0/s1
InChI Key CFADQBFJNMPLSX-RSDGZREOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H41NO7
Molecular Weight 479.60 g/mol
Exact Mass 479.28830265 g/mol
Topological Polar Surface Area (TPSA) 78.80 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,3R,4S,5S,6S,8S,12S,13R,16R,19S,20S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-3-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5865 58.65%
Caco-2 - 0.5620 56.20%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5474 54.74%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8917 89.17%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7166 71.66%
P-glycoprotein inhibitior - 0.8735 87.35%
P-glycoprotein substrate + 0.5830 58.30%
CYP3A4 substrate + 0.6962 69.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3453 34.53%
CYP3A4 inhibition - 0.8131 81.31%
CYP2C9 inhibition - 0.8779 87.79%
CYP2C19 inhibition - 0.8775 87.75%
CYP2D6 inhibition - 0.9237 92.37%
CYP1A2 inhibition - 0.9249 92.49%
CYP2C8 inhibition + 0.6633 66.33%
CYP inhibitory promiscuity - 0.8493 84.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5483 54.83%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7979 79.79%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3813 38.13%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.7084 70.84%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7573 75.73%
Acute Oral Toxicity (c) III 0.4911 49.11%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.7656 76.56%
Thyroid receptor binding + 0.6764 67.64%
Glucocorticoid receptor binding + 0.6028 60.28%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.6987 69.87%
Honey bee toxicity - 0.7707 77.07%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.4165 41.65%

Targets

Top

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 98.43% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.15% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.91% 97.79%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.43% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.29% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.11% 91.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.99% 97.28%
CHEMBL226 P30542 Adenosine A1 receptor 87.93% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.63% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.62% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.97% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.89% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.49% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.50% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.84% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.12% 95.36%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.83% 82.38%
CHEMBL3820 P35557 Hexokinase type IV 81.52% 91.96%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.47% 88.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.82% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.56% 90.17%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.45% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.29% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.27% 100.00%

Plants that contains it

Top
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 caeruleum

Cross-Links

Top
PubChem 163103657
LOTUS LTS0090144
wikiData Q104956255