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(1S,2R,5S,7R,9S,10S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-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 fd48684d-31ed-4916-a8c2-235afe327ee6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name (1S,2R,5S,7R,9S,10S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O3/c1-16(20-14-18(20)3)6-7-17(2)21-8-9-22-24-23(11-12-27(21,22)4)28(5)13-10-19(30)15-29(28)26(32-29)25(24)31/h16-26,30-31H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29+/m1/s1
InChI Key VSGVYISQCNUCFI-PCJORKNUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O3
Molecular Weight 444.70 g/mol
Exact Mass 444.36034539 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.82
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 (1S,2R,5S,7R,9S,10S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-5,10-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.6027 60.27%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.4409 44.09%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.7614 76.14%
P-glycoprotein inhibitior - 0.6166 61.66%
P-glycoprotein substrate - 0.5395 53.95%
CYP3A4 substrate + 0.7468 74.68%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.6904 69.04%
CYP3A4 inhibition - 0.7931 79.31%
CYP2C9 inhibition - 0.5771 57.71%
CYP2C19 inhibition - 0.6007 60.07%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.6050 60.50%
CYP2C8 inhibition - 0.5697 56.97%
CYP inhibitory promiscuity - 0.8991 89.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9546 95.46%
Skin irritation - 0.5434 54.34%
Skin corrosion - 0.9103 91.03%
Ames mutagenesis + 0.6217 62.17%
Human Ether-a-go-go-Related Gene inhibition - 0.4593 45.93%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6895 68.95%
skin sensitisation - 0.7871 78.71%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7297 72.97%
Acute Oral Toxicity (c) III 0.3913 39.13%
Estrogen receptor binding + 0.6402 64.02%
Androgen receptor binding + 0.7691 76.91%
Thyroid receptor binding + 0.5755 57.55%
Glucocorticoid receptor binding + 0.6894 68.94%
Aromatase binding + 0.5548 55.48%
PPAR gamma - 0.5230 52.30%
Honey bee toxicity - 0.6542 65.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8832 88.32%

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 98.00% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.72% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.17% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.03% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.58% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.20% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.66% 96.61%
CHEMBL3837 P07711 Cathepsin L 91.85% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.88% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.46% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.63% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.67% 90.17%
CHEMBL1871 P10275 Androgen Receptor 86.97% 96.43%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.53% 95.71%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.38% 95.58%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.29% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.29% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.41% 93.56%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.46% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.04% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.48% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.81% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 82.78% 95.38%
CHEMBL2581 P07339 Cathepsin D 82.76% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 82.29% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL238 Q01959 Dopamine transporter 81.03% 95.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.83% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.29% 97.31%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.17% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163106348
LOTUS LTS0104859
wikiData Q105292183