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[(1R,2R,5S,7R,8R,11R,14R,15R,17R)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate

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 f585a52d-dcef-43e1-88c4-f75a5c9ff948
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [(1R,2R,5S,7R,8R,11R,14R,15R,17R)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O6/c1-17(2)7-6-8-18(3)21-9-10-22-23-13-24(34-19(4)31)28(33)14-20(32)11-12-27(28,16-30)29(23)25(35-29)15-26(21,22)5/h13,17-18,20-22,24-25,30,32-33H,6-12,14-16H2,1-5H3/t18-,20+,21-,22+,24-,25-,26-,27-,28+,29+/m1/s1
InChI Key HDUDIWVTPSZRBL-PLIUQPHZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O6
Molecular Weight 490.70 g/mol
Exact Mass 490.32943918 g/mol
Topological Polar Surface Area (TPSA) 99.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,5S,7R,8R,11R,14R,15R,17R)-5,7-dihydroxy-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-8-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9674 96.74%
Caco-2 - 0.6540 65.40%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7594 75.94%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8899 88.99%
OATP1B3 inhibitior + 0.8711 87.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5568 55.68%
BSEP inhibitior + 0.7846 78.46%
P-glycoprotein inhibitior - 0.5134 51.34%
P-glycoprotein substrate + 0.6342 63.42%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.8346 83.46%
CYP2C9 inhibition + 0.5212 52.12%
CYP2C19 inhibition - 0.8276 82.76%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.8131 81.31%
CYP2C8 inhibition - 0.6458 64.58%
CYP inhibitory promiscuity - 0.8309 83.09%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6589 65.89%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9534 95.34%
Skin irritation - 0.5376 53.76%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3813 38.13%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5845 58.45%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7131 71.31%
Acute Oral Toxicity (c) III 0.5663 56.63%
Estrogen receptor binding + 0.7845 78.45%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.5489 54.89%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.7187 71.87%
PPAR gamma + 0.5873 58.73%
Honey bee toxicity - 0.8032 80.32%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6850 68.50%
Fish aquatic toxicity + 0.9796 97.96%

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 97.76% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.89% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.09% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.12% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.01% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.35% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.31% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.56% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.44% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.04% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.64% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.50% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.72% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.72% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.95% 98.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.64% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.73% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.64% 92.62%
CHEMBL5028 O14672 ADAM10 80.27% 97.50%

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 23253173
LOTUS LTS0203252
wikiData Q105026550