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Tricornine

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 e7ed68a9-d66a-41d5-8ca8-cc5bfb5cf1cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C
SMILES (Isomeric) CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C
InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1
InChI Key STJQAAPRZLERIZ-VEUWJJFUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43NO8
Molecular Weight 509.60 g/mol
Exact Mass 509.29886733 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.84
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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26871-60-3
C08715
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
CHEBI:9696
DTXSID00331624
Q27108471

2D Structure

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2D Structure of Tricornine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.7265 72.65%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5084 50.84%
OATP2B1 inhibitior - 0.7225 72.25%
OATP1B1 inhibitior + 0.8895 88.95%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8578 85.78%
P-glycoprotein inhibitior - 0.7098 70.98%
P-glycoprotein substrate + 0.6466 64.66%
CYP3A4 substrate + 0.7118 71.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.9138 91.38%
CYP2C19 inhibition - 0.9200 92.00%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.9151 91.51%
CYP2C8 inhibition + 0.5787 57.87%
CYP inhibitory promiscuity - 0.9670 96.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5874 58.74%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3803 38.03%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7919 79.19%
Acute Oral Toxicity (c) III 0.3838 38.38%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.7344 73.44%
Thyroid receptor binding + 0.5699 56.99%
Glucocorticoid receptor binding - 0.5107 51.07%
Aromatase binding + 0.7160 71.60%
PPAR gamma + 0.6753 67.53%
Honey bee toxicity - 0.7012 70.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity - 0.5606 56.06%

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 99.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.09% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.98% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.43% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.51% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.01% 97.28%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.63% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.97% 96.95%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.50% 95.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.70% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.67% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.58% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.16% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.74% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.64% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.01% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.85% 92.94%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.41% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.39% 86.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.19% 95.58%
CHEMBL299 P17252 Protein kinase C alpha 81.08% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 80.72% 92.50%

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 tricorne
Trigonella foenum-graecum

Cross-Links

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PubChem 441763
NPASS NPC81063