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Ergosterol Acetate

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 f1aacb63-3d34-4dc5-b0b5-88690fdf4041
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,28-,29-,30+/m0/s1
InChI Key NGEVNHYPVVOXPB-RZZBNZQCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O2
Molecular Weight 438.70 g/mol
Exact Mass 438.349780706 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.90
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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2418-45-3
Ergosterol, acetate
EINECS 219-335-0
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Ergosta-5,7,22-trien-3b-ol, 3-acetate, (3b,22E)-
Ergosterin acetate
Ergosteryl acetate
Ergosta-5,7,22-trien-3-beta-yl acetate
Ergosteryl 3.beta.-acetate
Ergosta-5,7,22-trien-3.beta.-yl acetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ergosterol Acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.4903 49.03%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6935 69.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3274 32.74%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.8147 81.47%
P-glycoprotein substrate - 0.7087 70.87%
CYP3A4 substrate + 0.6771 67.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8853 88.53%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.8857 88.57%
CYP2C19 inhibition + 0.7514 75.14%
CYP2D6 inhibition - 0.9468 94.68%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition - 0.6614 66.14%
CYP inhibitory promiscuity - 0.7872 78.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Warning 0.4822 48.22%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9569 95.69%
Skin irritation + 0.5884 58.84%
Skin corrosion - 0.9830 98.30%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8031 80.31%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation + 0.6416 64.16%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5936 59.36%
Acute Oral Toxicity (c) III 0.8233 82.33%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.6055 60.55%
Thyroid receptor binding + 0.5268 52.68%
Glucocorticoid receptor binding + 0.7106 71.06%
Aromatase binding - 0.5717 57.17%
PPAR gamma + 0.6032 60.32%
Honey bee toxicity - 0.8001 80.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9968 99.68%

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 97.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.31% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.24% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.64% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.26% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.33% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.07% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.71% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.48% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.41% 95.93%
CHEMBL5028 O14672 ADAM10 84.82% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.54% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.45% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.10% 94.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.05% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.92% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.30% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.08% 86.33%

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.
Wurfbainia villosa

Cross-Links

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PubChem 6436903
NPASS NPC168875
LOTUS LTS0033475
wikiData Q104252551