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17-[5-(2-Ethyl-3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

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 af7e7175-5d5b-484c-b484-337a6fc86026
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-[5-(2-ethyl-3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
SMILES (Canonical) CCC(CC1C(OC(O1)(C)C)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC6C(C5)OC(O6)(C)C)C)C)O)C(C)(C)O
SMILES (Isomeric) CCC(CC1C(OC(O1)(C)C)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC6C(C5)OC(O6)(C)C)C)C)O)C(C)(C)O
InChI InChI=1S/C35H56O7/c1-11-20(29(2,3)37)16-28-34(10,42-31(6,7)41-28)27-13-15-35(38)22-17-24(36)23-18-25-26(40-30(4,5)39-25)19-32(23,8)21(22)12-14-33(27,35)9/h17,20-21,23,25-28,37-38H,11-16,18-19H2,1-10H3
InChI Key IRWSUZLZJGRFDN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O7
Molecular Weight 588.80 g/mol
Exact Mass 588.40260412 g/mol
Topological Polar Surface Area (TPSA) 94.40 Ų
XlogP 4.40
Atomic LogP (AlogP) 6.09
H-Bond Acceptor 7
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 17-[5-(2-Ethyl-3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 - 0.6553 65.53%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8116 81.16%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9288 92.88%
P-glycoprotein inhibitior + 0.6866 68.66%
P-glycoprotein substrate + 0.5644 56.44%
CYP3A4 substrate + 0.6880 68.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8955 89.55%
CYP3A4 inhibition + 0.6841 68.41%
CYP2C9 inhibition - 0.8301 83.01%
CYP2C19 inhibition - 0.8084 80.84%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition + 0.5744 57.44%
CYP inhibitory promiscuity - 0.6828 68.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4048 40.48%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9203 92.03%
Skin irritation + 0.6088 60.88%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6724 67.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6449 64.49%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.8200 82.00%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7726 77.26%
Acute Oral Toxicity (c) III 0.4708 47.08%
Estrogen receptor binding + 0.6054 60.54%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding + 0.5864 58.64%
Glucocorticoid receptor binding + 0.7341 73.41%
Aromatase binding + 0.7285 72.85%
PPAR gamma + 0.6087 60.87%
Honey bee toxicity - 0.8099 80.99%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9954 99.54%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.56% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.45% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.35% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.24% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.16% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.10% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.77% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.59% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.30% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.09% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.26% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.10% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.64% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.72% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.49% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.39% 89.00%
CHEMBL1871 P10275 Androgen Receptor 84.80% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.24% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.20% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.25% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.87% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.25% 95.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.16% 94.78%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.05% 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.
Silene viridiflora

Cross-Links

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PubChem 77912079
LOTUS LTS0141624
wikiData Q105119275