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[11-(Furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethyl-2',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-4'-yl] acetate

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 7e2a04a4-691f-455b-9a8b-498c98da905a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethyl-2',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-4'-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H36O10/c1-14(29)36-19-11-20(31)35-13-27(19)16-6-8-25(4)21(15-7-9-34-12-15)37-23(32)22-28(25,38-22)26(16,5)18(30)10-17(27)24(2,3)33/h7,9,12,16-19,21-22,30,33H,6,8,10-11,13H2,1-5H3
InChI Key LVLWRZVQBWKGSH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O10
Molecular Weight 532.60 g/mol
Exact Mass 532.23084734 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-(Furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethyl-2',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-4'-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 + 0.9594 95.94%
Caco-2 - 0.7651 76.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8179 81.79%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior - 0.5000 50.00%
OATP1B3 inhibitior + 0.8220 82.20%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8152 81.52%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.6454 64.54%
P-glycoprotein substrate + 0.6067 60.67%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8354 83.54%
CYP3A4 inhibition + 0.6256 62.56%
CYP2C9 inhibition - 0.7189 71.89%
CYP2C19 inhibition - 0.8186 81.86%
CYP2D6 inhibition - 0.9395 93.95%
CYP1A2 inhibition - 0.8423 84.23%
CYP2C8 inhibition + 0.7380 73.80%
CYP inhibitory promiscuity - 0.9436 94.36%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5755 57.55%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8391 83.91%
Skin irritation - 0.7149 71.49%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.7219 72.19%
Human Ether-a-go-go-Related Gene inhibition + 0.8175 81.75%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.8949 89.49%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7256 72.56%
Acute Oral Toxicity (c) I 0.5770 57.70%
Estrogen receptor binding + 0.8630 86.30%
Androgen receptor binding + 0.7770 77.70%
Thyroid receptor binding + 0.5342 53.42%
Glucocorticoid receptor binding + 0.8126 81.26%
Aromatase binding + 0.8066 80.66%
PPAR gamma + 0.6740 67.40%
Honey bee toxicity - 0.7263 72.63%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9866 98.66%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.23% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.85% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.16% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.39% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.22% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.25% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.27% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.10% 82.69%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.62% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.59% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.04% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.27% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.67% 94.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.26% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.91% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.29% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 83.96% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.60% 91.07%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.88% 81.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.56% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.56% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.54% 97.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.32% 94.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.12% 92.62%

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.
Hortia oreadica

Cross-Links

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PubChem 162820455
LOTUS LTS0170106
wikiData Q104171367