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17-(5,6-Dimethylhept-6-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,12-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 abc62af8-5382-456f-b3de-9792ea208788
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,12-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-25,29-32H,1,7-15H2,2-6H3
InChI Key QPSIXZTWWLBRTC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O4
Molecular Weight 448.70 g/mol
Exact Mass 448.35526001 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.69
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9653 96.53%
Caco-2 - 0.6704 67.04%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4933 49.33%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.8874 88.74%
OATP1B3 inhibitior + 0.9039 90.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.5946 59.46%
P-glycoprotein inhibitior - 0.6416 64.16%
P-glycoprotein substrate + 0.6369 63.69%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.7545 75.45%
CYP3A4 inhibition - 0.8423 84.23%
CYP2C9 inhibition - 0.8659 86.59%
CYP2C19 inhibition - 0.7287 72.87%
CYP2D6 inhibition - 0.9440 94.40%
CYP1A2 inhibition - 0.8861 88.61%
CYP2C8 inhibition + 0.4864 48.64%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6776 67.76%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9386 93.86%
Skin irritation + 0.6020 60.20%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.5201 52.01%
Human Ether-a-go-go-Related Gene inhibition + 0.6658 66.58%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6146 61.46%
skin sensitisation - 0.7793 77.93%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6198 61.98%
Acute Oral Toxicity (c) I 0.6281 62.81%
Estrogen receptor binding + 0.7009 70.09%
Androgen receptor binding + 0.7761 77.61%
Thyroid receptor binding + 0.6457 64.57%
Glucocorticoid receptor binding + 0.6716 67.16%
Aromatase binding + 0.6285 62.85%
PPAR gamma + 0.5336 53.36%
Honey bee toxicity - 0.6453 64.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9903 99.03%

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 98.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.24% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.36% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.93% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.97% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.39% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 89.10% 97.79%
CHEMBL4302 P08183 P-glycoprotein 1 86.78% 92.98%
CHEMBL1914 P06276 Butyrylcholinesterase 85.06% 95.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.79% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 84.75% 98.03%
CHEMBL2581 P07339 Cathepsin D 84.53% 98.95%
CHEMBL238 Q01959 Dopamine transporter 83.68% 95.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.66% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.25% 98.05%
CHEMBL236 P41143 Delta opioid receptor 83.01% 99.35%
CHEMBL233 P35372 Mu opioid receptor 82.98% 97.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.47% 89.05%
CHEMBL1871 P10275 Androgen Receptor 82.46% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.42% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.36% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.65% 94.75%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.59% 99.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.19% 92.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.28% 89.50%

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 543803
LOTUS LTS0267000
wikiData Q105225579