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Isostelliferasterol

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 4898c2a4-4369-43ca-8e7a-8c5d62ab03b6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5Z,6S)-5-ethylidene-6-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8-/t20-,21+,24-,25-,26+,27-,28-,29-,30+/m0/s1
InChI Key WEVRZXUBWLYJFZ-CQECJXJGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O
Molecular Weight 426.70 g/mol
Exact Mass 426.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.34
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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(25S)-24Z-ethylidene-26-methylcholest-5-en-3beta-ol
(3S,8S,9S,10R,13R,14S,17R)-17-((2R,5Z,6S)-5-ethylidene-6-methyloctan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5Z,6S)-5-ethylidene-6-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
RefChem:150000
LMST01040160

2D Structure

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2D Structure of Isostelliferasterol

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 + 0.5863 58.63%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.5549 55.49%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9853 98.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9208 92.08%
P-glycoprotein inhibitior + 0.6512 65.12%
P-glycoprotein substrate + 0.8038 80.38%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.7780 77.80%
CYP2C9 inhibition - 0.9029 90.29%
CYP2C19 inhibition - 0.8791 87.91%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.9136 91.36%
CYP2C8 inhibition + 0.5803 58.03%
CYP inhibitory promiscuity - 0.5761 57.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5422 54.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9668 96.68%
Skin irritation + 0.5531 55.31%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7577 75.77%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.6033 60.33%
skin sensitisation + 0.5833 58.33%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9061 90.61%
Acute Oral Toxicity (c) III 0.4626 46.26%
Estrogen receptor binding + 0.8582 85.82%
Androgen receptor binding + 0.7974 79.74%
Thyroid receptor binding + 0.6480 64.80%
Glucocorticoid receptor binding + 0.7975 79.75%
Aromatase binding + 0.5444 54.44%
PPAR gamma + 0.5730 57.30%
Honey bee toxicity - 0.7533 75.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9885 98.85%

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 98.31% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.33% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 97.03% 95.93%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 92.98% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.49% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.25% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.80% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.29% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.19% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.08% 89.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.96% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 89.14% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.99% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.54% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.41% 100.00%
CHEMBL236 P41143 Delta opioid receptor 84.64% 99.35%
CHEMBL233 P35372 Mu opioid receptor 84.21% 97.93%
CHEMBL242 Q92731 Estrogen receptor beta 83.41% 98.35%
CHEMBL1871 P10275 Androgen Receptor 82.31% 96.43%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.65% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.34% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.27% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 81.21% 97.79%
CHEMBL3837 P07711 Cathepsin L 81.03% 96.61%
CHEMBL238 Q01959 Dopamine transporter 80.95% 95.88%

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 14102028
LOTUS LTS0048464
wikiData Q76423589