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[(1R,2R,7S,10S,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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 ea26820c-0b95-4a92-bb75-5ea20ebab049
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [(1R,2R,7S,10S,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H36O11/c1-31(2)26-25(39)28(43-23(37)10-7-18-5-8-20(36)9-6-18)33(4)21(34(26)17-42-24(38)15-22(34)45-31)11-13-32(3)27(19-12-14-41-16-19)44-30(40)29-35(32,33)46-29/h5-10,12,14,16,21-22,26-29,36H,11,13,15,17H2,1-4H3/b10-7+/t21-,22-,26+,27-,28-,29+,32-,33-,34-,35+/m0/s1
InChI Key HXMBSFXEYMTQRP-KCTWFUGISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36O11
Molecular Weight 632.70 g/mol
Exact Mass 632.22576196 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,7S,10S,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] (E)-3-(4-hydroxyphenyl)prop-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 + 0.9782 97.82%
Caco-2 - 0.8187 81.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8373 83.73%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior - 0.3207 32.07%
OATP1B3 inhibitior - 0.3088 30.88%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.8256 82.56%
P-glycoprotein substrate + 0.6640 66.40%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8715 87.15%
CYP3A4 inhibition + 0.6359 63.59%
CYP2C9 inhibition - 0.7450 74.50%
CYP2C19 inhibition - 0.8089 80.89%
CYP2D6 inhibition - 0.9205 92.05%
CYP1A2 inhibition - 0.8045 80.45%
CYP2C8 inhibition + 0.8465 84.65%
CYP inhibitory promiscuity - 0.8819 88.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5299 52.99%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8743 87.43%
Skin irritation - 0.7525 75.25%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.6219 62.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7812 78.12%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.7145 71.45%
Acute Oral Toxicity (c) I 0.4236 42.36%
Estrogen receptor binding + 0.8384 83.84%
Androgen receptor binding + 0.8172 81.72%
Thyroid receptor binding + 0.6544 65.44%
Glucocorticoid receptor binding + 0.8382 83.82%
Aromatase binding + 0.7038 70.38%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.88% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.00% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.91% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.22% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.31% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.95% 91.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.63% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.18% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.86% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.76% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 83.46% 95.92%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.85% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.34% 97.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.78% 93.99%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.51% 85.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.90% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 80.74% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.49% 100.00%

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.
Microula sikkimensis

Cross-Links

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PubChem 101715634
LOTUS LTS0033079
wikiData Q105035064