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2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 619fb994-f7ea-45c7-848f-e81b9bbaa165
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O
SMILES (Isomeric) CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O
InChI InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3
InChI Key XOSHHFGXQBEREG-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O6
Molecular Weight 476.60 g/mol
Exact Mass 476.31378912 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 6
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 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 + 0.5385 53.85%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7357 73.57%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8777 87.77%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior - 0.5589 55.89%
P-glycoprotein inhibitior - 0.6208 62.08%
P-glycoprotein substrate - 0.5522 55.22%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.7938 79.38%
CYP2C9 inhibition - 0.7412 74.12%
CYP2C19 inhibition - 0.7364 73.64%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.6800 68.00%
CYP2C8 inhibition - 0.6571 65.71%
CYP inhibitory promiscuity - 0.9276 92.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5565 55.65%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9405 94.05%
Skin irritation + 0.5397 53.97%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4543 45.43%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5643 56.43%
skin sensitisation - 0.7549 75.49%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6769 67.69%
Acute Oral Toxicity (c) III 0.3226 32.26%
Estrogen receptor binding + 0.7557 75.57%
Androgen receptor binding + 0.7357 73.57%
Thyroid receptor binding + 0.6361 63.61%
Glucocorticoid receptor binding + 0.7598 75.98%
Aromatase binding + 0.6447 64.47%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8301 83.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9841 98.41%

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 98.86% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.03% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.97% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.91% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.05% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.01% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.30% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.83% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.80% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.58% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.07% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.47% 93.04%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.16% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.40% 94.78%
CHEMBL226 P30542 Adenosine A1 receptor 83.50% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.11% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.63% 99.23%

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 131752382
LOTUS LTS0162675
wikiData Q105337898