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methyl 2-[(1R,2S,5R,6R,12R,14S,15R,17S,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-10-en-18-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 ad57df04-0036-4084-a2fe-754b8201b9ec
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl 2-[(1R,2S,5R,6R,12R,14S,15R,17S,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-10-en-18-yl]acetate
SMILES (Canonical) CC(=O)OC1C(=O)C2C3=C4CC(=O)OC(C4(CCC3C5(C2(CC1(C5CC(=O)OC)C)O)C)C)C6=COC=C6
SMILES (Isomeric) CC(=O)O[C@@H]1C(=O)[C@@H]2C3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@]5([C@@]2(C[C@@]1([C@@H]5CC(=O)OC)C)O)C)C)C6=COC=C6
InChI InChI=1S/C29H34O9/c1-14(30)37-25-23(33)22-21-16(28(4)18(11-19(31)35-5)27(25,3)13-29(22,28)34)6-8-26(2)17(21)10-20(32)38-24(26)15-7-9-36-12-15/h7,9,12,16,18,22,24-25,34H,6,8,10-11,13H2,1-5H3/t16-,18-,22-,24-,25+,26+,27+,28+,29-/m0/s1
InChI Key PYPSEKRVSQOCAG-AXCPAWLWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H34O9
Molecular Weight 526.60 g/mol
Exact Mass 526.22028266 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 9
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-[(1R,2S,5R,6R,12R,14S,15R,17S,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-10-en-18-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 + 0.9835 98.35%
Caco-2 - 0.7119 71.19%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7770 77.70%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior - 0.5378 53.78%
OATP1B3 inhibitior + 0.8131 81.31%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9787 97.87%
P-glycoprotein inhibitior + 0.7733 77.33%
P-glycoprotein substrate + 0.6247 62.47%
CYP3A4 substrate + 0.7069 70.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition + 0.6378 63.78%
CYP2C9 inhibition - 0.8264 82.64%
CYP2C19 inhibition - 0.8479 84.79%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.7870 78.70%
CYP2C8 inhibition + 0.6980 69.80%
CYP inhibitory promiscuity - 0.8429 84.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4392 43.92%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8857 88.57%
Skin irritation - 0.5352 53.52%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7561 75.61%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6526 65.26%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5362 53.62%
Acute Oral Toxicity (c) I 0.6664 66.64%
Estrogen receptor binding + 0.8755 87.55%
Androgen receptor binding + 0.7446 74.46%
Thyroid receptor binding + 0.6202 62.02%
Glucocorticoid receptor binding + 0.7658 76.58%
Aromatase binding + 0.7163 71.63%
PPAR gamma + 0.7606 76.06%
Honey bee toxicity - 0.7831 78.31%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9898 98.98%

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 99.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.65% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.32% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.72% 85.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.47% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.36% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.99% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.87% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.33% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.19% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.45% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.24% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.04% 92.62%
CHEMBL4208 P20618 Proteasome component C5 82.01% 90.00%
CHEMBL5028 O14672 ADAM10 81.74% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.66% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.41% 91.24%

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.
Xylocarpus moluccensis

Cross-Links

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PubChem 122181596
LOTUS LTS0186456
wikiData Q105216704