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Methyl 2-[1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

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 b05eec82-780b-4950-bae5-cca76c518486
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl 2-[1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
SMILES (Canonical) CC(=O)OC12CC3(C(C4C1C5(C(C2(C3C(C(=O)OC)O)C)CCC6(C5(O4)CC(=O)OC6C7=COC=C7)C)O)O)C
SMILES (Isomeric) CC(=O)OC12CC3(C(C4C1C5(C(C2(C3C(C(=O)OC)O)C)CCC6(C5(O4)CC(=O)OC6C7=COC=C7)C)O)O)C
InChI InChI=1S/C29H36O11/c1-13(30)39-27-12-24(2)19(17(32)23(34)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,35)20(27)18(40-28)21(24)33/h7,9,11,15,17-22,32-33,35H,6,8,10,12H2,1-5H3
InChI Key NVAICDOAKPCBRQ-UHFFFAOYSA-N
Popularity 0 references 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) 162.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9386 93.86%
Caco-2 - 0.7961 79.61%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3779 37.79%
OATP1B3 inhibitior - 0.2477 24.77%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.7894 78.94%
P-glycoprotein inhibitior + 0.6807 68.07%
P-glycoprotein substrate + 0.6130 61.30%
CYP3A4 substrate + 0.7216 72.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8421 84.21%
CYP3A4 inhibition - 0.7577 75.77%
CYP2C9 inhibition - 0.8510 85.10%
CYP2C19 inhibition - 0.8465 84.65%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.7714 77.14%
CYP2C8 inhibition + 0.7041 70.41%
CYP inhibitory promiscuity - 0.9406 94.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5413 54.13%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8911 89.11%
Skin irritation - 0.6900 69.00%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6850 68.50%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5822 58.22%
skin sensitisation - 0.9196 91.96%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7168 71.68%
Acute Oral Toxicity (c) I 0.5619 56.19%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.7663 76.63%
Thyroid receptor binding + 0.5879 58.79%
Glucocorticoid receptor binding + 0.7436 74.36%
Aromatase binding + 0.7668 76.68%
PPAR gamma + 0.6834 68.34%
Honey bee toxicity - 0.7282 72.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9785 97.85%

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 99.05% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.19% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 92.57% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.15% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.26% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 86.99% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.61% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.61% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.44% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.90% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.15% 95.89%
CHEMBL5028 O14672 ADAM10 81.61% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.30% 93.04%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.98% 96.61%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.87% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.86% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.46% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.34% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.21% 91.19%

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.
Khaya senegalensis

Cross-Links

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PubChem 73816475
LOTUS LTS0244932
wikiData Q104180046