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17-(5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol

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 0a143067-a7f9-444e-a34c-7d4ae0da0e56
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)O)C)C(C)C
InChI InChI=1S/C29H50O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19-26,30-31H,7-12,14-16,18H2,1-6H3
InChI Key CIZGZRCBMJRIFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O2
Molecular Weight 430.70 g/mol
Exact Mass 430.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 - 0.5448 54.48%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5835 58.35%
OATP2B1 inhibitior - 0.5796 57.96%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior + 0.9574 95.74%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8547 85.47%
P-glycoprotein inhibitior - 0.5569 55.69%
P-glycoprotein substrate + 0.5672 56.72%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 0.7657 76.57%
CYP2D6 substrate - 0.7563 75.63%
CYP3A4 inhibition - 0.8452 84.52%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.6706 67.06%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.6847 68.47%
CYP2C8 inhibition - 0.6628 66.28%
CYP inhibitory promiscuity - 0.5143 51.43%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9578 95.78%
Skin irritation - 0.5245 52.45%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5483 54.83%
Human Ether-a-go-go-Related Gene inhibition - 0.3972 39.72%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5616 56.16%
skin sensitisation - 0.5704 57.04%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9504 95.04%
Acute Oral Toxicity (c) I 0.4992 49.92%
Estrogen receptor binding + 0.8624 86.24%
Androgen receptor binding + 0.7687 76.87%
Thyroid receptor binding + 0.6586 65.86%
Glucocorticoid receptor binding + 0.7947 79.47%
Aromatase binding - 0.4847 48.47%
PPAR gamma + 0.5359 53.59%
Honey bee toxicity - 0.7805 78.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9809 98.09%

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 97.83% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.41% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.33% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 94.86% 95.93%
CHEMBL240 Q12809 HERG 93.50% 89.76%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.17% 89.62%
CHEMBL1871 P10275 Androgen Receptor 87.33% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.81% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.14% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL268 P43235 Cathepsin K 85.41% 96.85%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.06% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.90% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.62% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.47% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.12% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.38% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.27% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.67% 89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75021366
LOTUS LTS0029134
wikiData Q104960700