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methyl 3-acetyloxy-3-[11-(2-hydroxy-5-oxo-2H-furan-4-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate

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 6126a12c-47ed-46c4-be06-4827163655bf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl 3-acetyloxy-3-[11-(2-hydroxy-5-oxo-2H-furan-4-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
SMILES (Canonical) CC(=O)OC(CC(=O)OC)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=CC(OC5=O)O)C)C
SMILES (Isomeric) CC(=O)OC(CC(=O)OC)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=CC(OC5=O)O)C)C
InChI InChI=1S/C29H38O12/c1-13(30)38-18(12-19(32)37-7)27(5)15-8-9-26(4)21(14-10-20(33)39-23(14)34)40-24(35)22-29(26,41-22)28(15,6)17(31)11-16(27)25(2,3)36/h10,15-16,18,20-22,33,36H,8-9,11-12H2,1-7H3
InChI Key TVFBTTNICRJUHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O12
Molecular Weight 578.60 g/mol
Exact Mass 578.23632664 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 12
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 methyl 3-acetyloxy-3-[11-(2-hydroxy-5-oxo-2H-furan-4-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9784 97.84%
Caco-2 - 0.7964 79.64%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7648 76.48%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8261 82.61%
OATP1B3 inhibitior + 0.8445 84.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4729 47.29%
P-glycoprotein inhibitior + 0.7128 71.28%
P-glycoprotein substrate + 0.6638 66.38%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.5816 58.16%
CYP2C9 inhibition - 0.6951 69.51%
CYP2C19 inhibition - 0.8165 81.65%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8383 83.83%
CYP2C8 inhibition + 0.6294 62.94%
CYP inhibitory promiscuity - 0.8425 84.25%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5485 54.85%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8880 88.80%
Skin irritation - 0.6588 65.88%
Skin corrosion - 0.9083 90.83%
Ames mutagenesis - 0.7174 71.74%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8162 81.62%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7136 71.36%
Acute Oral Toxicity (c) I 0.6003 60.03%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7748 77.48%
Thyroid receptor binding + 0.5268 52.68%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.7599 75.99%
PPAR gamma + 0.7002 70.02%
Honey bee toxicity - 0.7052 70.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9699 96.99%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.71% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.54% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.75% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.60% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.56% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.34% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.55% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.73% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.67% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.83% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.74% 93.56%
CHEMBL5028 O14672 ADAM10 83.15% 97.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.95% 81.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.90% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.79% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.28% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 82.18% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.84% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.64% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.63% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.52% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.46% 99.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.34% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.31% 97.09%

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.
Citrus medica

Cross-Links

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PubChem 73236891
LOTUS LTS0182723
wikiData Q105265236