Methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

Details

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Internal ID adcf324b-f819-456e-a91c-ea5167321b77
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC1(C(CC2C(C1CC(=O)OC)(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)O)C
SMILES (Isomeric) CC1(C(CC2C(C1CC(=O)OC)(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)O)C
InChI InChI=1S/C27H36O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-20,23,28H,1,7,9,11-13H2,2-6H3
InChI Key QFRUZVNPYYYLAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O7
Molecular Weight 472.60 g/mol
Exact Mass 472.24610348 g/mol
Topological Polar Surface Area (TPSA) 95.20 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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PD030150

2D Structure

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2D Structure of Methyl 2-[13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 - 0.6862 68.62%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.7737 77.37%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7988 79.88%
P-glycoprotein inhibitior + 0.6781 67.81%
P-glycoprotein substrate + 0.5757 57.57%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition + 0.8423 84.23%
CYP2C9 inhibition - 0.7364 73.64%
CYP2C19 inhibition - 0.7856 78.56%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.7770 77.70%
CYP2C8 inhibition + 0.7310 73.10%
CYP inhibitory promiscuity - 0.7723 77.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5451 54.51%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8735 87.35%
Skin irritation - 0.6007 60.07%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7685 76.85%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5753 57.53%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7418 74.18%
Acute Oral Toxicity (c) I 0.6767 67.67%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.7196 71.96%
Thyroid receptor binding + 0.6829 68.29%
Glucocorticoid receptor binding + 0.8290 82.90%
Aromatase binding + 0.8182 81.82%
PPAR gamma + 0.7173 71.73%
Honey bee toxicity - 0.7846 78.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.27% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 95.52% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.41% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.84% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.90% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.92% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.95% 97.28%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.90% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.57% 94.00%
CHEMBL5028 O14672 ADAM10 81.49% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.69% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.32% 99.23%

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.
Bergia capensis

Cross-Links

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PubChem 3685255
LOTUS LTS0103602
wikiData Q105219723