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17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-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 fe992378-0658-42fc-aa95-c616eda97f1c
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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)C(C)C
InChI InChI=1S/C29H52O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-27,30-31H,7-17H2,1-6H3
InChI Key FFLGORGANMRISQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H52O2
Molecular Weight 432.70 g/mol
Exact Mass 432.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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112244-29-8
SCHEMBL14490132
AKOS032948171

2D Structure

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2D Structure of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6228 62.28%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.4862 48.62%
OATP2B1 inhibitior - 0.5797 57.97%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5928 59.28%
P-glycoprotein inhibitior - 0.6207 62.07%
P-glycoprotein substrate + 0.5999 59.99%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate + 0.3527 35.27%
CYP3A4 inhibition - 0.8415 84.15%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8451 84.51%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.6507 65.07%
CYP2C8 inhibition - 0.7902 79.02%
CYP inhibitory promiscuity - 0.6683 66.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6780 67.80%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8917 89.17%
Skin irritation - 0.5616 56.16%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis - 0.7678 76.78%
Human Ether-a-go-go-Related Gene inhibition - 0.6487 64.87%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5230 52.30%
skin sensitisation + 0.5280 52.80%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8545 85.45%
Acute Oral Toxicity (c) III 0.7341 73.41%
Estrogen receptor binding + 0.7346 73.46%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding + 0.6044 60.44%
Glucocorticoid receptor binding + 0.7392 73.92%
Aromatase binding + 0.5336 53.36%
PPAR gamma - 0.4948 49.48%
Honey bee toxicity - 0.7850 78.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9699 96.99%

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 96.00% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.86% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.49% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.03% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.33% 95.93%
CHEMBL238 Q01959 Dopamine transporter 89.40% 95.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.69% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.72% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.18% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.79% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.63% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.59% 96.38%
CHEMBL268 P43235 Cathepsin K 83.43% 96.85%
CHEMBL242 Q92731 Estrogen receptor beta 83.27% 98.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.04% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.70% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.46% 85.31%
CHEMBL1871 P10275 Androgen Receptor 82.19% 96.43%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.86% 92.88%
CHEMBL237 P41145 Kappa opioid receptor 81.80% 98.10%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.60% 92.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.15% 89.62%
CHEMBL2996 Q05655 Protein kinase C delta 81.06% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.87% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.73% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.67% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.28% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.27% 96.61%

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.
Joannesia princeps
Mangifera indica

Cross-Links

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PubChem 13964296
LOTUS LTS0203987
wikiData Q104994528