(1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-9,11,15,17-tetrol

Details

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Internal ID 152a134e-65c4-4cbd-9858-f913fbf75605
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-9,11,15,17-tetrol
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C56C4(CC(C(C5)OC)C(C6O)OC)O)O)O)OC)C
SMILES (Isomeric) CCN1C[C@]2(CC[C@@H]([C@]34[C@H]2[C@H]([C@]([C@@H]31)([C@@]56[C@]4(C[C@@H]([C@@H](C5)OC)[C@@H]([C@H]6O)OC)O)O)O)OC)C
InChI InChI=1S/C24H39NO7/c1-6-25-11-20(2)8-7-14(31-4)23-16(20)18(27)24(29,19(23)25)21-10-13(30-3)12(9-22(21,23)28)15(32-5)17(21)26/h12-19,26-29H,6-11H2,1-5H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m0/s1
InChI Key ZIHQOZCBKDEGAZ-WUORMTHCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H39NO7
Molecular Weight 453.60 g/mol
Exact Mass 453.27265258 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5S,8R,9R,10S,11S,12S,13S,15R,16S,17R,18R)-7-ethyl-2,12,18-trimethoxy-5-methyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-9,11,15,17-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5345 53.45%
Caco-2 - 0.6384 63.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.6758 67.58%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9127 91.27%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6129 61.29%
P-glycoprotein inhibitior - 0.8254 82.54%
P-glycoprotein substrate + 0.5932 59.32%
CYP3A4 substrate + 0.6835 68.35%
CYP2C9 substrate - 0.8202 82.02%
CYP2D6 substrate + 0.3924 39.24%
CYP3A4 inhibition - 0.9330 93.30%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.8966 89.66%
CYP2D6 inhibition - 0.9314 93.14%
CYP1A2 inhibition - 0.9364 93.64%
CYP2C8 inhibition - 0.5660 56.60%
CYP inhibitory promiscuity - 0.9782 97.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6180 61.80%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6633 66.33%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6234 62.34%
skin sensitisation - 0.8616 86.16%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8090 80.90%
Acute Oral Toxicity (c) III 0.4007 40.07%
Estrogen receptor binding + 0.7084 70.84%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.6946 69.46%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.7279 72.79%
PPAR gamma + 0.6362 63.62%
Honey bee toxicity - 0.7659 76.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.6382 63.82%

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 98.87% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.70% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.90% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.15% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.39% 90.17%
CHEMBL4208 P20618 Proteasome component C5 88.35% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.36% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.29% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.19% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.41% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.12% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.07% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.59% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.12% 92.94%

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 dictyocarpum

Cross-Links

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PubChem 162951593
LOTUS LTS0253890
wikiData Q105376350