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17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

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 64ad7d38-7245-4c19-8510-b67fdc728571
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O2/c1-17(2)18(3)8-9-19(4)21-10-11-22-27-23(12-14-28(21,22)6)29(7)15-13-25(30)20(5)24(29)16-26(27)31/h17-19,21,23-26,30-31H,5,8-16H2,1-4,6-7H3
InChI Key IXFWZPANSJAULJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.92
H-Bond Acceptor 2
H-Bond Donor 2
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-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.4915 49.15%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5311 53.11%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6124 61.24%
P-glycoprotein inhibitior - 0.5797 57.97%
P-glycoprotein substrate - 0.6412 64.12%
CYP3A4 substrate + 0.6532 65.32%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.8480 84.80%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.7714 77.14%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.8936 89.36%
CYP2C8 inhibition - 0.7656 76.56%
CYP inhibitory promiscuity - 0.5587 55.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9192 91.92%
Skin irritation + 0.5158 51.58%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4625 46.25%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5795 57.95%
skin sensitisation + 0.4908 49.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7698 76.98%
Acute Oral Toxicity (c) III 0.5414 54.14%
Estrogen receptor binding + 0.7176 71.76%
Androgen receptor binding + 0.7033 70.33%
Thyroid receptor binding + 0.6737 67.37%
Glucocorticoid receptor binding + 0.7508 75.08%
Aromatase binding + 0.5648 56.48%
PPAR gamma - 0.5532 55.32%
Honey bee toxicity - 0.8366 83.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9937 99.37%

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 94.30% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.82% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.59% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.06% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.28% 98.95%
CHEMBL1977 P11473 Vitamin D receptor 91.12% 99.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.02% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 88.65% 98.10%
CHEMBL238 Q01959 Dopamine transporter 87.48% 95.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.01% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.74% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.10% 95.89%
CHEMBL4444 P04070 Vitamin K-dependent protein C 83.23% 93.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.21% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.64% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.40% 92.62%
CHEMBL1871 P10275 Androgen Receptor 82.39% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.67% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.34% 100.00%
CHEMBL233 P35372 Mu opioid receptor 81.29% 97.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.64% 89.05%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.24% 92.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 73810128
LOTUS LTS0200374
wikiData Q105122132