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7-Hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 307cef88-feea-48c8-9244-2fce2e2e1486
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name 7-hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C(CC5(C(O5)(C)C)C)O
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C(CC5(C(O5)(C)C)C)O
InChI InChI=1S/C28H42O4/c1-16(23(31)15-28(6)25(2,3)32-28)19-7-8-20-24-21(10-12-27(19,20)5)26(4)11-9-18(29)13-17(26)14-22(24)30/h9,11,13,16,19-24,30-31H,7-8,10,12,14-15H2,1-6H3
InChI Key RPCWUNDQUXNHLA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O4
Molecular Weight 442.60 g/mol
Exact Mass 442.30830982 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-17-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.6688 66.88%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6507 65.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8274 82.74%
OATP1B3 inhibitior + 0.9747 97.47%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.5715 57.15%
P-glycoprotein substrate - 0.5674 56.74%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8752 87.52%
CYP3A4 inhibition - 0.7081 70.81%
CYP2C9 inhibition - 0.8322 83.22%
CYP2C19 inhibition - 0.8634 86.34%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.7304 73.04%
CYP2C8 inhibition + 0.5443 54.43%
CYP inhibitory promiscuity - 0.7750 77.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5672 56.72%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9721 97.21%
Skin irritation + 0.5864 58.64%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6427 64.27%
Human Ether-a-go-go-Related Gene inhibition - 0.3886 38.86%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5356 53.56%
skin sensitisation - 0.7205 72.05%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6993 69.93%
Acute Oral Toxicity (c) I 0.5378 53.78%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.8317 83.17%
Thyroid receptor binding + 0.7471 74.71%
Glucocorticoid receptor binding + 0.8471 84.71%
Aromatase binding + 0.7754 77.54%
PPAR gamma - 0.5134 51.34%
Honey bee toxicity - 0.8217 82.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9851 98.51%

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 97.03% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.02% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.98% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.06% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.08% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.55% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.65% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.36% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.49% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.91% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.88% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.75% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.91% 95.71%
CHEMBL1871 P10275 Androgen Receptor 83.72% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.96% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 82.62% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 82.40% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 82.02% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.79% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.15% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.54% 92.62%

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.
Acmella ciliata

Cross-Links

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PubChem 14160337
LOTUS LTS0103738
wikiData Q105230254