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(22e)-Ergosta-8,22-diene-3beta,5alpha,6beta,7alpha-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 73c6b2f1-417a-4fda-ad1e-40d4b392d410
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (3S,5R,6R,7S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3=C2C(C(C4(C3(CCC(C4)O)C)O)O)O)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-21,24-25,29-32H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25+,26+,27+,28-/m0/s1
InChI Key JYZONTNDJOOGSM-CHCPMUEQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O4
Molecular Weight 446.70 g/mol
Exact Mass 446.33960994 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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RefChem:207945
(3beta,5alpha,6beta,7alpha,22E)-Ergosta-8,22-diene-3,5,6,7-tetrol
(22e)-ergosta-8,22-diene-3beta,5alpha,6beta,7alpha-tetrol
DTXSID501225490
(22E)-5alpha-Ergosta-8,22-diene-3beta,5,6beta,7alpha-tetrol
(3I(2),5I+/-,6I(2),7I+/-,22E)-Ergosta-8,22-diene-3,5,6,7-tetrol

2D Structure

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2D Structure of (22e)-Ergosta-8,22-diene-3beta,5alpha,6beta,7alpha-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.6133 61.33%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6315 63.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7775 77.75%
OATP1B3 inhibitior + 0.8853 88.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.6427 64.27%
P-glycoprotein inhibitior - 0.7028 70.28%
P-glycoprotein substrate - 0.5919 59.19%
CYP3A4 substrate + 0.6499 64.99%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7725 77.25%
CYP3A4 inhibition - 0.9141 91.41%
CYP2C9 inhibition - 0.8360 83.60%
CYP2C19 inhibition - 0.7940 79.40%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.8508 85.08%
CYP2C8 inhibition - 0.6507 65.07%
CYP inhibitory promiscuity - 0.8973 89.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6192 61.92%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9540 95.40%
Skin irritation + 0.5732 57.32%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4834 48.34%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6176 61.76%
skin sensitisation - 0.7379 73.79%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7281 72.81%
Acute Oral Toxicity (c) I 0.6247 62.47%
Estrogen receptor binding + 0.7888 78.88%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.6924 69.24%
Aromatase binding + 0.5421 54.21%
PPAR gamma - 0.5112 51.12%
Honey bee toxicity - 0.7827 78.27%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9865 98.65%

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 97.62% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.49% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.68% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.92% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.73% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.75% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.22% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.40% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.78% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.12% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.72% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.78% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 83.89% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.85% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.51% 95.56%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.06% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.47% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 81.38% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.35% 96.47%
CHEMBL4444 P04070 Vitamin K-dependent protein C 81.12% 93.89%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.57% 88.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.50% 100.00%

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 12113871
LOTUS LTS0144092
wikiData Q105137307