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6-Deoxodolichosterone

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 19523560-0e66-423e-89cc-9a3306b5bd50
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name 17-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
SMILES (Canonical) CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O
SMILES (Isomeric) CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O
InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3
InChI Key YCYJLHFHRKUCQX-UHFFFAOYSA-N
Popularity 4 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 6.20
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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CHEBI:172685
5a-Ergost-24(28)-ene-2a,3a,22R,23R-tetrol, 9CI
17-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol

2D Structure

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2D Structure of 6-Deoxodolichosterone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.7331 73.31%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6402 64.02%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.7802 78.02%
OATP1B3 inhibitior + 0.7877 78.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior - 0.7284 72.84%
P-glycoprotein inhibitior - 0.6079 60.79%
P-glycoprotein substrate - 0.5534 55.34%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7127 71.27%
CYP3A4 inhibition - 0.8371 83.71%
CYP2C9 inhibition - 0.8751 87.51%
CYP2C19 inhibition - 0.8160 81.60%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.8823 88.23%
CYP2C8 inhibition - 0.7345 73.45%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6757 67.57%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9155 91.55%
Skin irritation + 0.5924 59.24%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3832 38.32%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.6183 61.83%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8624 86.24%
Acute Oral Toxicity (c) III 0.4998 49.98%
Estrogen receptor binding + 0.6623 66.23%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding + 0.6509 65.09%
Glucocorticoid receptor binding + 0.6758 67.58%
Aromatase binding + 0.5798 57.98%
PPAR gamma + 0.5857 58.57%
Honey bee toxicity - 0.6398 63.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9949 99.49%

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 97.92% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.77% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.68% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.94% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.81% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.84% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 88.27% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 87.84% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.32% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.20% 89.05%
CHEMBL204 P00734 Thrombin 86.84% 96.01%
CHEMBL1871 P10275 Androgen Receptor 86.35% 96.43%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.39% 99.00%
CHEMBL240 Q12809 HERG 84.74% 89.76%
CHEMBL226 P30542 Adenosine A1 receptor 84.65% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 83.87% 97.79%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.87% 99.18%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.23% 96.77%
CHEMBL242 Q92731 Estrogen receptor beta 81.14% 98.35%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.03% 98.46%
CHEMBL4302 P08183 P-glycoprotein 1 80.89% 92.98%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.81% 82.69%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.77% 95.36%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.52% 85.31%

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.
Phaseolus vulgaris

Cross-Links

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PubChem 13870426
LOTUS LTS0159039
wikiData Q105346595