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16-Hydroxy-17-(2-hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-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 51eab215-2548-4fcb-84e8-72dd1b187381
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 16-hydroxy-17-(2-hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)C(C)C=CC(C)(C1C(CC2C1(CCC3C2CCC4=CC(=O)C=CC34C)CO)O)O
SMILES (Isomeric) CC(C)C(C)C=CC(C)(C1C(CC2C1(CCC3C2CCC4=CC(=O)C=CC34C)CO)O)O
InChI InChI=1S/C28H42O4/c1-17(2)18(3)8-12-27(5,32)25-24(31)15-23-21-7-6-19-14-20(30)9-11-26(19,4)22(21)10-13-28(23,25)16-29/h8-9,11-12,14,17-18,21-25,29,31-32H,6-7,10,13,15-16H2,1-5H3
InChI Key QQPQKASSGVHQFP-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) 77.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Hydroxy-17-(2-hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-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 + 0.9914 99.14%
Caco-2 - 0.6813 68.13%
Blood Brain Barrier + 0.6606 66.06%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7902 79.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior + 0.8780 87.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5817 58.17%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior - 0.5351 53.51%
P-glycoprotein substrate - 0.5878 58.78%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9015 90.15%
CYP3A4 inhibition - 0.9391 93.91%
CYP2C9 inhibition - 0.8514 85.14%
CYP2C19 inhibition - 0.8929 89.29%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition + 0.6222 62.22%
CYP inhibitory promiscuity - 0.8034 80.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7038 70.38%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9702 97.02%
Skin irritation + 0.4938 49.38%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.7959 79.59%
Human Ether-a-go-go-Related Gene inhibition - 0.4047 40.47%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6140 61.40%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8457 84.57%
Acute Oral Toxicity (c) III 0.7127 71.27%
Estrogen receptor binding + 0.8845 88.45%
Androgen receptor binding + 0.8134 81.34%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.7212 72.12%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.5246 52.46%
Honey bee toxicity - 0.6953 69.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9646 96.46%

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
CHEMBL226 P30542 Adenosine A1 receptor 99.33% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.49% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.22% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.58% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.46% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.07% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.27% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.20% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.26% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 84.40% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL1871 P10275 Androgen Receptor 84.15% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.93% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.47% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 83.16% 97.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.21% 96.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.90% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.59% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.42% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.09% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.08% 93.56%

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 74000051
LOTUS LTS0267131
wikiData Q105225979