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(2R,3S,4S,5S,8R,9R,10S,11S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3,8,11-tetrol

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 f91a4f85-680b-464b-8253-345eb174472f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (2R,3S,4S,5S,8R,9R,10S,11S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3,8,11-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h8-9,16,18-26,30-33H,3,10-15H2,1-2,4-7H3/b9-8+/t18-,19+,20-,21+,22-,23+,24-,25+,26+,27-,28+,29-/m1/s1
InChI Key KGGHMZWSJHYAPD-PJITXGGKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O4
Molecular Weight 460.70 g/mol
Exact Mass 460.35526001 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5S,8R,9R,10S,11S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3,8,11-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9760 97.60%
Caco-2 - 0.7097 70.97%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5076 50.76%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior - 0.2412 24.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.6586 65.86%
P-glycoprotein inhibitior - 0.6127 61.27%
P-glycoprotein substrate - 0.5747 57.47%
CYP3A4 substrate + 0.6788 67.88%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8011 80.11%
CYP3A4 inhibition - 0.8795 87.95%
CYP2C9 inhibition - 0.8176 81.76%
CYP2C19 inhibition - 0.7592 75.92%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.8440 84.40%
CYP2C8 inhibition - 0.6184 61.84%
CYP inhibitory promiscuity - 0.9078 90.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6494 64.94%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9483 94.83%
Skin irritation + 0.5616 56.16%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3868 38.68%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6282 62.82%
skin sensitisation - 0.6999 69.99%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7844 78.44%
Acute Oral Toxicity (c) I 0.7372 73.72%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.6571 65.71%
Thyroid receptor binding + 0.6564 65.64%
Glucocorticoid receptor binding + 0.6397 63.97%
Aromatase binding + 0.5939 59.39%
PPAR gamma + 0.5999 59.99%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9926 99.26%

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 98.24% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.19% 96.61%
CHEMBL204 P00734 Thrombin 94.91% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.88% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.32% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.27% 96.77%
CHEMBL1951 P21397 Monoamine oxidase A 90.86% 91.49%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.39% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.30% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.30% 95.58%
CHEMBL1937 Q92769 Histone deacetylase 2 87.27% 94.75%
CHEMBL2581 P07339 Cathepsin D 86.90% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 86.54% 95.93%
CHEMBL1902 P62942 FK506-binding protein 1A 86.42% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.22% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.06% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.83% 91.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.19% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 85.15% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.53% 96.47%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.98% 95.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.63% 97.14%
CHEMBL236 P41143 Delta opioid receptor 82.97% 99.35%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.44% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.33% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.28% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.85% 92.88%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.82% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.74% 100.00%
CHEMBL233 P35372 Mu opioid receptor 80.52% 97.93%

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.
There are no matching plants.

Cross-Links

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PubChem 101357706
LOTUS LTS0246091
wikiData Q105140754