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(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol

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 e563caf4-edc8-4ce2-814d-1de87669fe77
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O3/c1-18(2)19(3)9-10-20(4)22-11-14-28(8)26(22,6)15-16-29-27(7)13-12-24(31)21(5)23(27)17-25(32)30(28,29)33-29/h18,20-25,31-32H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,23?,24+,25+,26-,27+,28-,29-,30?/m1/s1
InChI Key GFDDRRFCCFHKFF-JMDROJROSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 - 0.5866 58.66%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4548 45.48%
OATP2B1 inhibitior - 0.5738 57.38%
OATP1B1 inhibitior + 0.8565 85.65%
OATP1B3 inhibitior + 0.9517 95.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5965 59.65%
P-glycoprotein inhibitior - 0.5911 59.11%
P-glycoprotein substrate + 0.5201 52.01%
CYP3A4 substrate + 0.6717 67.17%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7134 71.34%
CYP3A4 inhibition - 0.7477 74.77%
CYP2C9 inhibition - 0.6229 62.29%
CYP2C19 inhibition - 0.5892 58.92%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.7144 71.44%
CYP2C8 inhibition + 0.4571 45.71%
CYP inhibitory promiscuity - 0.7485 74.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6267 62.67%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.5567 55.67%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6468 64.68%
Human Ether-a-go-go-Related Gene inhibition - 0.5379 53.79%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5107 51.07%
skin sensitisation - 0.6994 69.94%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7576 75.76%
Acute Oral Toxicity (c) I 0.4150 41.50%
Estrogen receptor binding + 0.7041 70.41%
Androgen receptor binding + 0.7657 76.57%
Thyroid receptor binding + 0.6579 65.79%
Glucocorticoid receptor binding + 0.7268 72.68%
Aromatase binding + 0.6620 66.20%
PPAR gamma + 0.5963 59.63%
Honey bee toxicity - 0.7080 70.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9860 98.60%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.40% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.19% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 96.15% 95.00%
CHEMBL220 P22303 Acetylcholinesterase 95.29% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.14% 89.05%
CHEMBL325 Q13547 Histone deacetylase 1 93.89% 95.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.95% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.88% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.45% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.29% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.43% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.90% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.76% 95.71%
CHEMBL237 P41145 Kappa opioid receptor 84.99% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.31% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.21% 95.34%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.01% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 83.72% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.70% 96.47%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 83.59% 85.83%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 82.55% 96.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.37% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 81.79% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.46% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.45% 96.38%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.40% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.22% 95.58%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.18% 89.50%

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.
Euphorbia bupleuroides

Cross-Links

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PubChem 162817212
LOTUS LTS0242089
wikiData Q105007479