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(1S,3R,6S,11S,12S,15R,16R)-15-[(2R)-6-hydroperoxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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 83fbfd1c-1563-4924-ae15-9c2fee05d5e9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,11S,12S,15R,16R)-15-[(2R)-6-hydroperoxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O3/c1-20(9-8-14-25(2,3)33-32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22?,23+,24+,27-,28+,29-,30+/m1/s1
InChI Key TUKFJQKYIHLUEX-UORVSMFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O3
Molecular Weight 460.70 g/mol
Exact Mass 460.39164552 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.86
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,11S,12S,15R,16R)-15-[(2R)-6-hydroperoxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9903 99.03%
Caco-2 - 0.5508 55.08%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5815 58.15%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4862 48.62%
P-glycoprotein inhibitior - 0.6188 61.88%
P-glycoprotein substrate - 0.6372 63.72%
CYP3A4 substrate + 0.6558 65.58%
CYP2C9 substrate - 0.6077 60.77%
CYP2D6 substrate - 0.6815 68.15%
CYP3A4 inhibition - 0.7416 74.16%
CYP2C9 inhibition - 0.6680 66.80%
CYP2C19 inhibition - 0.7387 73.87%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.7437 74.37%
CYP2C8 inhibition - 0.6409 64.09%
CYP inhibitory promiscuity - 0.7227 72.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6576 65.76%
Eye corrosion - 0.9781 97.81%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.5870 58.70%
Skin corrosion - 0.8852 88.52%
Ames mutagenesis - 0.5845 58.45%
Human Ether-a-go-go-Related Gene inhibition + 0.7222 72.22%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7258 72.58%
skin sensitisation - 0.6897 68.97%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8004 80.04%
Acute Oral Toxicity (c) III 0.5712 57.12%
Estrogen receptor binding + 0.8067 80.67%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.6734 67.34%
Glucocorticoid receptor binding + 0.7695 76.95%
Aromatase binding + 0.7544 75.44%
PPAR gamma + 0.5697 56.97%
Honey bee toxicity - 0.7340 73.40%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9782 97.82%

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 99.20% 97.25%
CHEMBL240 Q12809 HERG 96.61% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.39% 85.31%
CHEMBL2581 P07339 Cathepsin D 92.56% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.29% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.19% 97.79%
CHEMBL236 P41143 Delta opioid receptor 91.78% 99.35%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.79% 95.58%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.28% 96.95%
CHEMBL233 P35372 Mu opioid receptor 90.11% 97.93%
CHEMBL3837 P07711 Cathepsin L 88.68% 96.61%
CHEMBL1914 P06276 Butyrylcholinesterase 88.25% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.67% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.52% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.27% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.08% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.91% 92.86%
CHEMBL206 P03372 Estrogen receptor alpha 86.78% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.31% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.40% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.26% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.08% 94.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.01% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.32% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 82.15% 95.93%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.92% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.89% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.27% 98.05%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.21% 94.78%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.04% 98.75%

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 162817214
LOTUS LTS0199319
wikiData Q105264820