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12,14,16-Trihydroxy-17-[1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-1,2,4,5,6,9,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

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 1355f7fd-a677-4eb6-86d4-50b4e4dc9096
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 12,14,16-trihydroxy-17-[1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-1,2,4,5,6,9,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical) CC(C1C(CC2(C1(C(C(=O)C3C2=CCC4C3(CCC(=O)C4)C)O)C)O)O)C5C(O5)C(C)C(C)(C)O
SMILES (Isomeric) CC(C1C(CC2(C1(C(C(=O)C3C2=CCC4C3(CCC(=O)C4)C)O)C)O)O)C5C(O5)C(C)C(C)(C)O
InChI InChI=1S/C28H42O7/c1-13(22-23(35-22)14(2)25(3,4)33)19-18(30)12-28(34)17-8-7-15-11-16(29)9-10-26(15,5)20(17)21(31)24(32)27(19,28)6/h8,13-15,18-20,22-24,30,32-34H,7,9-12H2,1-6H3
InChI Key RZIUDOGWMCMHAN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 7
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 12,14,16-Trihydroxy-17-[1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-1,2,4,5,6,9,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9792 97.92%
Caco-2 - 0.6427 64.27%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6736 67.36%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.9707 97.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5436 54.36%
BSEP inhibitior + 0.6500 65.00%
P-glycoprotein inhibitior - 0.5557 55.57%
P-glycoprotein substrate + 0.5511 55.11%
CYP3A4 substrate + 0.6803 68.03%
CYP2C9 substrate - 0.8192 81.92%
CYP2D6 substrate - 0.8106 81.06%
CYP3A4 inhibition - 0.7069 70.69%
CYP2C9 inhibition - 0.7961 79.61%
CYP2C19 inhibition - 0.8782 87.82%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition - 0.7490 74.90%
CYP2C8 inhibition - 0.6061 60.61%
CYP inhibitory promiscuity - 0.8841 88.41%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5517 55.17%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9439 94.39%
Skin irritation + 0.5723 57.23%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5516 55.16%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5355 53.55%
skin sensitisation - 0.7745 77.45%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5652 56.52%
Acute Oral Toxicity (c) I 0.4565 45.65%
Estrogen receptor binding + 0.6979 69.79%
Androgen receptor binding + 0.7107 71.07%
Thyroid receptor binding + 0.6203 62.03%
Glucocorticoid receptor binding + 0.7088 70.88%
Aromatase binding + 0.7166 71.66%
PPAR gamma - 0.5051 50.51%
Honey bee toxicity - 0.7994 79.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9814 98.14%

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 98.41% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.24% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.49% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.32% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.80% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.69% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.47% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.10% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.28% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.00% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.02% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.60% 85.11%
CHEMBL2996 Q05655 Protein kinase C delta 81.50% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.49% 95.89%
CHEMBL5028 O14672 ADAM10 80.22% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.08% 90.71%

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 162931417
LOTUS LTS0224410
wikiData Q104197085