[6-[(4,10-Dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate

Details

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Internal ID cb6b46cf-140c-4f08-8165-e9a17af1547f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [6-[(4,10-dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(OC(C(C1O)O)OC2(CCC34C2C3C(CCC4C)C(C)C)C)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(OC(C(C1O)O)OC2(CCC34C2C3C(CCC4C)C(C)C)C)C
InChI InChI=1S/C26H42O6/c1-8-14(4)23(29)31-21-16(6)30-24(20(28)19(21)27)32-25(7)11-12-26-15(5)9-10-17(13(2)3)18(26)22(25)26/h8,13,15-22,24,27-28H,9-12H2,1-7H3
InChI Key SXLHYYKUUPZWRV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H42O6
Molecular Weight 450.60 g/mol
Exact Mass 450.29813906 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[(4,10-Dimethyl-7-propan-2-yl-4-tricyclo[4.4.0.01,5]decanyl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9564 95.64%
Caco-2 - 0.7069 70.69%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6992 69.92%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.4683 46.83%
P-glycoprotein inhibitior - 0.4930 49.30%
P-glycoprotein substrate - 0.5798 57.98%
CYP3A4 substrate + 0.6736 67.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition - 0.8596 85.96%
CYP2C9 inhibition - 0.7900 79.00%
CYP2C19 inhibition - 0.7786 77.86%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.5737 57.37%
CYP2C8 inhibition - 0.7764 77.64%
CYP inhibitory promiscuity - 0.9277 92.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6423 64.23%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9432 94.32%
Skin irritation - 0.5361 53.61%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4642 46.42%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5058 50.58%
skin sensitisation - 0.7436 74.36%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6276 62.76%
Acute Oral Toxicity (c) IV 0.3991 39.91%
Estrogen receptor binding + 0.6317 63.17%
Androgen receptor binding + 0.5760 57.60%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding - 0.5161 51.61%
Aromatase binding + 0.6979 69.79%
PPAR gamma + 0.5517 55.17%
Honey bee toxicity - 0.6323 63.23%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9875 98.75%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.27% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.24% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.07% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.16% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.48% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.92% 98.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.89% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 89.55% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.24% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.18% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.66% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.52% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.17% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.39% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 85.23% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.51% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.37% 99.23%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.36% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.88% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.49% 92.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.96% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.54% 94.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.34% 85.31%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.24% 97.31%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.17% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.17% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.43% 89.50%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.33% 98.99%

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.
Osteospermum auriculatum

Cross-Links

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PubChem 163041229
LOTUS LTS0159839
wikiData Q105263186