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Ophirasterol

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 880012de-b665-4924-a8ce-d7fae78b0fa8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-6-methylidene-5-propan-2-yloct-3-en-2-yl]-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/C31H50O/c1-8-21(4)25(20(2)3)11-9-22(5)27-13-14-28-26-12-10-23-19-24(32)15-17-30(23,6)29(26)16-18-31(27,28)7/h9-11,20,22,24-29,32H,4,8,12-19H2,1-3,5-7H3/b11-9+/t22-,24+,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChI Key STYBCRIYKHUQIP-XGWSJNJFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O
Molecular Weight 438.70 g/mol
Exact Mass 438.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.36
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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(22E,24R)-24-(1-Buten-2-yl)-cholesta-5,22-dien-3beta-ol
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((E,2R,5R)-6-methylidene-5-propan-2-yloct-3-en-2-yl)-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)-10,13-dimethyl-17-[(E,2R,5R)-6-methylidene-5-propan-2-yloct-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
RefChem:168387
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R,3E,5R)-6-methyl-5-propan-2-ylhepta-3,6-dien-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
SCHEMBL30578365
LMST01050011

2D Structure

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2D Structure of Ophirasterol

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 - 0.5141 51.41%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5299 52.99%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.9005 90.05%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6378 63.78%
P-glycoprotein inhibitior + 0.6544 65.44%
P-glycoprotein substrate + 0.7367 73.67%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7147 71.47%
CYP3A4 inhibition - 0.8150 81.50%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8816 88.16%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.9213 92.13%
CYP2C8 inhibition + 0.5882 58.82%
CYP inhibitory promiscuity - 0.5635 56.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6116 61.16%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9700 97.00%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8038 80.38%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5829 58.29%
skin sensitisation + 0.6067 60.67%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8687 86.87%
Acute Oral Toxicity (c) I 0.6639 66.39%
Estrogen receptor binding + 0.7532 75.32%
Androgen receptor binding + 0.7794 77.94%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding - 0.5829 58.29%
PPAR gamma + 0.5259 52.59%
Honey bee toxicity - 0.7630 76.30%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9960 99.60%

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 97.95% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.37% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.34% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.63% 90.17%
CHEMBL2581 P07339 Cathepsin D 95.62% 98.95%
CHEMBL4072 P07858 Cathepsin B 94.28% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.88% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.43% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.40% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.76% 97.09%
CHEMBL242 Q92731 Estrogen receptor beta 88.37% 98.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.25% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.28% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.79% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.38% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.55% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.19% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 81.24% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%

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 21589230
LOTUS LTS0019473
wikiData Q76512008