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17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

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 5f9b8303-6c99-4ff8-88ac-ade7e669bc60
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
SMILES (Canonical) CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O
SMILES (Isomeric) CC(CO)C(C)C=CC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4)O)C)O)O)C)O
InChI InChI=1S/C28H48O5/c1-16(18(3)15-29)6-7-17(2)20-13-22(31)25-27(20,5)11-9-24-26(4)10-8-19(30)12-21(26)23(32)14-28(24,25)33/h6-7,16-25,29-33H,8-15H2,1-5H3
InChI Key CAJSDLMSCZXCNV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O5
Molecular Weight 464.70 g/mol
Exact Mass 464.35017463 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.6972 69.72%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5021 50.21%
OATP2B1 inhibitior - 0.5767 57.67%
OATP1B1 inhibitior + 0.8039 80.39%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6845 68.45%
BSEP inhibitior - 0.5255 52.55%
P-glycoprotein inhibitior - 0.6325 63.25%
P-glycoprotein substrate - 0.5323 53.23%
CYP3A4 substrate + 0.6844 68.44%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.7791 77.91%
CYP3A4 inhibition - 0.7872 78.72%
CYP2C9 inhibition - 0.8625 86.25%
CYP2C19 inhibition - 0.8870 88.70%
CYP2D6 inhibition - 0.9536 95.36%
CYP1A2 inhibition - 0.8074 80.74%
CYP2C8 inhibition - 0.6666 66.66%
CYP inhibitory promiscuity - 0.8405 84.05%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7269 72.69%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9614 96.14%
Skin irritation - 0.5252 52.52%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis - 0.6765 67.65%
Human Ether-a-go-go-Related Gene inhibition + 0.7286 72.86%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6571 65.71%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7661 76.61%
Acute Oral Toxicity (c) III 0.6077 60.77%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.6310 63.10%
Thyroid receptor binding + 0.5943 59.43%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.6420 64.20%
PPAR gamma + 0.5945 59.45%
Honey bee toxicity - 0.7519 75.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9502 95.02%

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 98.57% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 98.55% 95.93%
CHEMBL204 P00734 Thrombin 97.47% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.33% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.26% 97.09%
CHEMBL236 P41143 Delta opioid receptor 91.91% 99.35%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.41% 95.58%
CHEMBL233 P35372 Mu opioid receptor 89.90% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.65% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.61% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 87.56% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.39% 100.00%
CHEMBL268 P43235 Cathepsin K 86.70% 96.85%
CHEMBL1937 Q92769 Histone deacetylase 2 86.58% 94.75%
CHEMBL2581 P07339 Cathepsin D 86.42% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.14% 95.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.13% 96.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.38% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.30% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.13% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.60% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 83.13% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 83.05% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.71% 96.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.53% 83.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.54% 98.75%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 81.25% 88.81%

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 72835652
LOTUS LTS0110791
wikiData Q104951435