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(7R,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(1S)-1-[(2R,4S)-4-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-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 613d8e9f-52be-45d5-bbf0-7df9ee45e68a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (7R,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(1S)-1-[(2R,4S)-4-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-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)C5CC(C(O5)(C)C)(C)O
SMILES (Isomeric) C[C@@H]([C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@@H](CC4=CC(=O)C=C[C@@]34C)O)C)[C@H]5C[C@](C(O5)(C)C)(C)O
InChI InChI=1S/C28H42O4/c1-16(23-15-28(6,31)25(2,3)32-23)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/t16-,19-,20+,21+,22+,23+,24+,26+,27+,28-/m0/s1
InChI Key YOFJICCEYZGYDM-LNKOTQQESA-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) 66.80 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(1S)-1-[(2R,4S)-4-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-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 + 0.9939 99.39%
Caco-2 - 0.6068 60.68%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7175 71.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior + 0.9796 97.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5936 59.36%
BSEP inhibitior + 0.8487 84.87%
P-glycoprotein inhibitior - 0.4655 46.55%
P-glycoprotein substrate - 0.5277 52.77%
CYP3A4 substrate + 0.7453 74.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.7660 76.60%
CYP2C9 inhibition - 0.8727 87.27%
CYP2C19 inhibition - 0.8588 85.88%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.6242 62.42%
CYP2C8 inhibition + 0.5094 50.94%
CYP inhibitory promiscuity - 0.8394 83.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4291 42.91%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9734 97.34%
Skin irritation + 0.6595 65.95%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.5544 55.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5033 50.33%
skin sensitisation - 0.7708 77.08%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7231 72.31%
Acute Oral Toxicity (c) I 0.4622 46.22%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.8259 82.59%
Thyroid receptor binding + 0.7072 70.72%
Glucocorticoid receptor binding + 0.8433 84.33%
Aromatase binding + 0.7547 75.47%
PPAR gamma - 0.5106 51.06%
Honey bee toxicity - 0.8103 81.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9821 98.21%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.35% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.70% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.69% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.30% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.84% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.13% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.51% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.35% 96.61%
CHEMBL2581 P07339 Cathepsin D 90.40% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.11% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL1871 P10275 Androgen Receptor 89.89% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL204 P00734 Thrombin 88.20% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.41% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.39% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 85.33% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.35% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.70% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.87% 85.31%
CHEMBL299 P17252 Protein kinase C alpha 82.62% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.14% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.02% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.01% 100.00%

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 163040562
LOTUS LTS0104060
wikiData Q105351277