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[20-acetyloxy-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-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 15bc0abf-46df-4c55-9f9b-2b25a81538cb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name [20-acetyloxy-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
SMILES (Canonical) CC1CC(C2(C(O1)OC3CC4CCC5C(C4CC3O2)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C
SMILES (Isomeric) CC1CC(C2(C(O1)OC3CC4CCC5C(C4CC3O2)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C
InChI InChI=1S/C32H44O11/c1-15-9-26(41-17(3)34)32(37)29(39-15)42-23-10-18-5-6-22-20(21(18)12-24(23)43-32)7-8-30(4)28(19-11-27(35)38-14-19)25(40-16(2)33)13-31(22,30)36/h11,15,18,20-26,28-29,36-37H,5-10,12-14H2,1-4H3
InChI Key OIQCHMSGQYKBPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O11
Molecular Weight 604.70 g/mol
Exact Mass 604.28836222 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [20-acetyloxy-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-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 + 0.9774 97.74%
Caco-2 - 0.8400 84.00%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8739 87.39%
OATP2B1 inhibitior - 0.7124 71.24%
OATP1B1 inhibitior + 0.8664 86.64%
OATP1B3 inhibitior + 0.9511 95.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8364 83.64%
BSEP inhibitior + 0.7012 70.12%
P-glycoprotein inhibitior + 0.6946 69.46%
P-glycoprotein substrate + 0.6942 69.42%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9071 90.71%
CYP3A4 inhibition - 0.8311 83.11%
CYP2C9 inhibition - 0.9065 90.65%
CYP2C19 inhibition - 0.9516 95.16%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition + 0.6673 66.73%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4706 47.06%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9315 93.15%
Skin irritation + 0.5726 57.26%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6174 61.74%
Human Ether-a-go-go-Related Gene inhibition - 0.4085 40.85%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5991 59.91%
skin sensitisation - 0.9196 91.96%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5587 55.87%
Acute Oral Toxicity (c) I 0.9011 90.11%
Estrogen receptor binding + 0.7638 76.38%
Androgen receptor binding + 0.7960 79.60%
Thyroid receptor binding - 0.6238 62.38%
Glucocorticoid receptor binding + 0.7046 70.46%
Aromatase binding + 0.6770 67.70%
PPAR gamma + 0.6565 65.65%
Honey bee toxicity - 0.5860 58.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9839 98.39%

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 98.86% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.61% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.88% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.75% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.26% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.51% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.72% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.32% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.81% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.76% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.95% 97.28%
CHEMBL5028 O14672 ADAM10 84.23% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.24% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.18% 81.11%
CHEMBL1871 P10275 Androgen Receptor 81.45% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.34% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.30% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.17% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.32% 95.38%

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.
Asclepias vestita

Cross-Links

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PubChem 14285070
LOTUS LTS0029257
wikiData Q105192669