[6-(Furan-3-yl)-12-hydroxy-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-yl] acetate

Details

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Internal ID 01d4058e-57d5-48e9-8134-5450afab2574
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name [6-(furan-3-yl)-12-hydroxy-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-yl] acetate
SMILES (Canonical) CC1CC(C23COC4C1(C2CCC(C35CO5)O)CC(O4)C6=COC=C6)OC(=O)C
SMILES (Isomeric) CC1CC(C23COC4C1(C2CCC(C35CO5)O)CC(O4)C6=COC=C6)OC(=O)C
InChI InChI=1S/C22H28O7/c1-12-7-18(28-13(2)23)21-10-26-19-20(12,8-15(29-19)14-5-6-25-9-14)16(21)3-4-17(24)22(21)11-27-22/h5-6,9,12,15-19,24H,3-4,7-8,10-11H2,1-2H3
InChI Key FCSFSCWZIVDVQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O7
Molecular Weight 404.50 g/mol
Exact Mass 404.18350323 g/mol
Topological Polar Surface Area (TPSA) 90.70 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(Furan-3-yl)-12-hydroxy-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-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 + 0.9746 97.46%
Caco-2 - 0.6111 61.11%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7923 79.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7810 78.10%
OATP1B3 inhibitior + 0.8462 84.62%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7537 75.37%
BSEP inhibitior + 0.6356 63.56%
P-glycoprotein inhibitior - 0.6581 65.81%
P-glycoprotein substrate - 0.5137 51.37%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.6149 61.49%
CYP2C9 inhibition - 0.7142 71.42%
CYP2C19 inhibition - 0.6918 69.18%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.8783 87.83%
CYP2C8 inhibition + 0.5922 59.22%
CYP inhibitory promiscuity - 0.9333 93.33%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5612 56.12%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9715 97.15%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7946 79.46%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5156 51.56%
Acute Oral Toxicity (c) I 0.4255 42.55%
Estrogen receptor binding + 0.9208 92.08%
Androgen receptor binding + 0.6587 65.87%
Thyroid receptor binding + 0.6562 65.62%
Glucocorticoid receptor binding + 0.8660 86.60%
Aromatase binding + 0.7483 74.83%
PPAR gamma + 0.6299 62.99%
Honey bee toxicity - 0.8370 83.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9405 94.05%

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 98.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.01% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.28% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.96% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.21% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.14% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.66% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.38% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.16% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.69% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.67% 94.00%
CHEMBL5028 O14672 ADAM10 80.58% 97.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.37% 97.36%

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.
Teucrium montbretii

Cross-Links

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PubChem 85367257
LOTUS LTS0219177
wikiData Q104993307