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methyl (3S)-3-acetyloxy-3-[(1R,2S,3S,4R,5S,6R,7R,10S,11S,14S)-3,4-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-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 41a8881e-5f4e-4988-8c16-ae4b52ecf4c2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl (3S)-3-acetyloxy-3-[(1R,2S,3S,4R,5S,6R,7R,10S,11S,14S)-3,4-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44O13/c1-16(34)42-21(14-22(37)40-9)31(7)20-10-12-30(6)25(19-11-13-41-15-19)45-28(38)27-33(30,46-27)32(20,8)26(44-18(3)36)23(43-17(2)35)24(31)29(4,5)39/h11,13,15,20-21,23-27,39H,10,12,14H2,1-9H3/t20-,21+,23-,24+,25+,26-,27-,30+,31+,32+,33-/m1/s1
InChI Key NURFREAQWIKAFC-BXVCHGIDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H44O13
Molecular Weight 648.70 g/mol
Exact Mass 648.27819145 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (3S)-3-acetyloxy-3-[(1R,2S,3S,4R,5S,6R,7R,10S,11S,14S)-3,4-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-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 + 0.9576 95.76%
Caco-2 - 0.7910 79.10%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7616 76.16%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior - 0.4016 40.16%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9353 93.53%
P-glycoprotein inhibitior + 0.8080 80.80%
P-glycoprotein substrate + 0.6336 63.36%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8430 84.30%
CYP3A4 inhibition + 0.6859 68.59%
CYP2C9 inhibition - 0.7838 78.38%
CYP2C19 inhibition - 0.8328 83.28%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8922 89.22%
CYP2C8 inhibition + 0.6686 66.86%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5748 57.48%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8599 85.99%
Skin irritation - 0.7380 73.80%
Skin corrosion - 0.8944 89.44%
Ames mutagenesis - 0.6419 64.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6984 69.84%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation - 0.8554 85.54%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6743 67.43%
Acute Oral Toxicity (c) I 0.4080 40.80%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.7668 76.68%
Thyroid receptor binding + 0.6235 62.35%
Glucocorticoid receptor binding + 0.8020 80.20%
Aromatase binding + 0.7401 74.01%
PPAR gamma + 0.7790 77.90%
Honey bee toxicity - 0.7031 70.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9535 95.35%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.85% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.82% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.48% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.34% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.84% 94.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 88.79% 92.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.61% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.68% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.72% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 85.79% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.65% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 85.41% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 84.89% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.81% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.81% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.25% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.10% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 82.50% 92.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.74% 81.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.71% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.46% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.95% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.75% 92.78%

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.
Didymocheton mollissimus

Cross-Links

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PubChem 122178819
LOTUS LTS0269239
wikiData Q105185991