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10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

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 aab6773e-63e9-4306-b71d-12d2fcd8bd0c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES (Canonical) CC(C)CCCC(C)C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O
SMILES (Isomeric) CC(C)CCCC(C)C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O
InChI InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)25-23(29)14-22-20-10-9-18-13-19(28)11-12-26(18,4)21(20)15-24(30)27(22,25)5/h16-25,28-30H,6-15H2,1-5H3
InChI Key UYOSSIFSBNNKRC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H48O3
Molecular Weight 420.70 g/mol
Exact Mass 420.36034539 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 3
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 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.6368 63.68%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6454 64.54%
OATP2B1 inhibitior - 0.5901 59.01%
OATP1B1 inhibitior + 0.9325 93.25%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5936 59.36%
P-glycoprotein inhibitior - 0.6285 62.85%
P-glycoprotein substrate + 0.7089 70.89%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate + 0.3527 35.27%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.8944 89.44%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.9745 97.45%
CYP1A2 inhibition - 0.8639 86.39%
CYP2C8 inhibition - 0.7375 73.75%
CYP inhibitory promiscuity - 0.8316 83.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7150 71.50%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8985 89.85%
Skin irritation + 0.5472 54.72%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.6711 67.11%
Human Ether-a-go-go-Related Gene inhibition - 0.6123 61.23%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6069 60.69%
skin sensitisation - 0.5673 56.73%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8826 88.26%
Acute Oral Toxicity (c) III 0.6867 68.67%
Estrogen receptor binding + 0.6760 67.60%
Androgen receptor binding + 0.6816 68.16%
Thyroid receptor binding + 0.6352 63.52%
Glucocorticoid receptor binding + 0.7529 75.29%
Aromatase binding + 0.5861 58.61%
PPAR gamma - 0.5138 51.38%
Honey bee toxicity - 0.7935 79.35%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9683 96.83%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.52% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 92.53% 98.10%
CHEMBL238 Q01959 Dopamine transporter 92.50% 95.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.20% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.19% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.58% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 91.36% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.20% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.78% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.56% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.48% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.51% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.50% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 86.33% 98.03%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 86.19% 96.03%
CHEMBL1871 P10275 Androgen Receptor 86.13% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.73% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.67% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.46% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.04% 97.50%
CHEMBL2581 P07339 Cathepsin D 84.60% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.47% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.24% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 83.76% 97.79%
CHEMBL2514 O95665 Neurotensin receptor 2 83.16% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.65% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.30% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 81.82% 93.31%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.68% 95.00%
CHEMBL260 Q16539 MAP kinase p38 alpha 80.37% 97.78%
CHEMBL4302 P08183 P-glycoprotein 1 80.15% 92.98%

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 56656818
LOTUS LTS0008074
wikiData Q105281760