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17-[5-(2-hydroxyethyl)-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-3,6,15-triol

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 f8b97268-4556-457a-a883-2377059f98e1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-[5-(2-hydroxyethyl)-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-3,6,15-triol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)CCO
SMILES (Isomeric) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C)O)CCO
InChI InChI=1S/C29H52O4/c1-17(2)19(10-13-30)7-6-18(3)23-16-26(33)27-21-15-25(32)24-14-20(31)8-11-28(24,4)22(21)9-12-29(23,27)5/h17-27,30-33H,6-16H2,1-5H3
InChI Key BKDLTBPGTMXGMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H52O4
Molecular Weight 464.70 g/mol
Exact Mass 464.38656014 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-(2-hydroxyethyl)-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-3,6,15-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 - 0.7155 71.55%
Blood Brain Barrier - 0.5365 53.65%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6409 64.09%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7083 70.83%
BSEP inhibitior - 0.7567 75.67%
P-glycoprotein inhibitior - 0.6064 60.64%
P-glycoprotein substrate + 0.6198 61.98%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate - 0.6248 62.48%
CYP2D6 substrate - 0.6942 69.42%
CYP3A4 inhibition - 0.7756 77.56%
CYP2C9 inhibition - 0.8719 87.19%
CYP2C19 inhibition - 0.9460 94.60%
CYP2D6 inhibition - 0.9683 96.83%
CYP1A2 inhibition - 0.8369 83.69%
CYP2C8 inhibition - 0.7325 73.25%
CYP inhibitory promiscuity - 0.8716 87.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7598 75.98%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.6021 60.21%
Skin corrosion - 0.9690 96.90%
Ames mutagenesis - 0.8122 81.22%
Human Ether-a-go-go-Related Gene inhibition - 0.5741 57.41%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5068 50.68%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7478 74.78%
Acute Oral Toxicity (c) III 0.7565 75.65%
Estrogen receptor binding + 0.6613 66.13%
Androgen receptor binding + 0.6943 69.43%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.6863 68.63%
Aromatase binding + 0.6005 60.05%
PPAR gamma + 0.5642 56.42%
Honey bee toxicity - 0.7233 72.33%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9424 94.24%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.43% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 93.51% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.42% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.55% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.00% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 87.40% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.20% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.13% 97.79%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.65% 95.89%
CHEMBL238 Q01959 Dopamine transporter 85.20% 95.88%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.86% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.53% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.96% 95.89%
CHEMBL268 P43235 Cathepsin K 82.38% 96.85%
CHEMBL1937 Q92769 Histone deacetylase 2 81.81% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.11% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.01% 96.03%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.55% 92.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.47% 96.77%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.05% 89.62%
CHEMBL221 P23219 Cyclooxygenase-1 80.03% 90.17%

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 72773225
LOTUS LTS0131032
wikiData Q104937518