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[(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S,4S,5R)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.01,18.02,7.07,9.012,16]nonadecan-5-yl] (2R)-2,3-dihydroxy-3-methylbutanoate

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 8ec0732f-50c5-46b0-8993-dc8a539a50f9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S,4S,5R)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.01,18.02,7.07,9.012,16]nonadecan-5-yl] (2R)-2,3-dihydroxy-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H50O9/c1-15(2)16(3)23(34)24(35)17(4)19-9-10-20-22-25(36)27-32(42-27)13-18(40-28(38)26(37)29(5,6)39)11-12-31(32,8)33(22)21(41-33)14-30(19,20)7/h15-23,26-27,34,37,39H,9-14H2,1-8H3/t16-,17+,18+,19-,20+,21-,22+,23+,26+,27+,30-,31+,32+,33-/m1/s1
InChI Key SDVHFMSSWIIGCL-YLSNPPGNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O9
Molecular Weight 590.70 g/mol
Exact Mass 590.34548317 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5S,7R,9R,11R,12S,15R,16R,18R)-15-[(2S,4S,5R)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,16-dimethyl-10-oxo-8,19-dioxahexacyclo[9.8.0.01,18.02,7.07,9.012,16]nonadecan-5-yl] (2R)-2,3-dihydroxy-3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9090 90.90%
Caco-2 - 0.8047 80.47%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7461 74.61%
OATP2B1 inhibitior - 0.8642 86.42%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4615 46.15%
P-glycoprotein inhibitior + 0.7003 70.03%
P-glycoprotein substrate + 0.5424 54.24%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.8421 84.21%
CYP2C9 inhibition - 0.8202 82.02%
CYP2C19 inhibition - 0.8422 84.22%
CYP2D6 inhibition - 0.9590 95.90%
CYP1A2 inhibition - 0.7510 75.10%
CYP2C8 inhibition + 0.6395 63.95%
CYP inhibitory promiscuity - 0.9853 98.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.6151 61.51%
Skin corrosion - 0.8884 88.84%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5258 52.58%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5197 51.97%
Acute Oral Toxicity (c) III 0.3950 39.50%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.7664 76.64%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7035 70.35%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.6766 67.66%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9816 98.16%

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 99.39% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.92% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.00% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.06% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.26% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 91.75% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.66% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.56% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.97% 89.00%
CHEMBL233 P35372 Mu opioid receptor 88.51% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.40% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.22% 85.14%
CHEMBL2039 P27338 Monoamine oxidase B 87.45% 92.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.15% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.93% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.81% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.16% 94.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.07% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.74% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 84.24% 98.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.87% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.70% 92.62%
CHEMBL5028 O14672 ADAM10 83.54% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.08% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.78% 95.38%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.74% 92.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.28% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.27% 91.19%

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 162979880
LOTUS LTS0131586
wikiData Q105250885