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methyl 2-[(1S,3S,5R,7S,8R,10S,12S,13R)-5-acetyloxy-13-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-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 3d0f3a22-5a39-45d4-bc0a-3d600d5181e3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[(1S,3S,5R,7S,8R,10S,12S,13R)-5-acetyloxy-13-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC(=O)OC1CC2C(C(C1(C)C)CC(=O)OC)(C(=O)C3CC4(C(OC(=O)CC4(C3=C)O2)C5=CC(OC5=O)O)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@H]2[C@@]([C@H](C1(C)C)CC(=O)OC)(C(=O)[C@H]3C[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=C[C@H](OC5=O)O)C)C
InChI InChI=1S/C29H36O11/c1-13-16-11-27(5)24(15-8-21(32)39-25(15)35)38-22(33)12-29(13,27)40-19-10-18(37-14(2)30)26(3,4)17(9-20(31)36-7)28(19,6)23(16)34/h8,16-19,21,24,32H,1,9-12H2,2-7H3/t16-,17-,18+,19-,21-,24-,27-,28+,29-/m0/s1
InChI Key RXNDRMBTLOOXAZ-ZBCNYFDBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(1S,3S,5R,7S,8R,10S,12S,13R)-5-acetyloxy-13-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-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 + 0.9844 98.44%
Caco-2 - 0.7978 79.78%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7355 73.55%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.7078 70.78%
OATP1B3 inhibitior - 0.5569 55.69%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7642 76.42%
P-glycoprotein inhibitior + 0.7583 75.83%
P-glycoprotein substrate + 0.6462 64.62%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition + 0.5541 55.41%
CYP2C9 inhibition - 0.7683 76.83%
CYP2C19 inhibition - 0.8104 81.04%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition + 0.7079 70.79%
CYP inhibitory promiscuity - 0.8446 84.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.6578 65.78%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5311 53.11%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.7755 77.55%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5548 55.48%
Acute Oral Toxicity (c) I 0.4600 46.00%
Estrogen receptor binding + 0.7972 79.72%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding + 0.6047 60.47%
Glucocorticoid receptor binding + 0.7873 78.73%
Aromatase binding + 0.7511 75.11%
PPAR gamma + 0.7167 71.67%
Honey bee toxicity - 0.5266 52.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9961 99.61%

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 98.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.79% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.57% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 87.92% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.22% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.03% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.30% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.17% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.67% 89.00%
CHEMBL5028 O14672 ADAM10 83.45% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.66% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.57% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.13% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.29% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

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.
Cipadessa baccifera

Cross-Links

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PubChem 122179344
LOTUS LTS0051507
wikiData Q105247173