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[(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

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 e12d5c64-354e-4ff1-ac2f-3042079a40ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name [(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
SMILES (Canonical) CC(=O)OC1CCC2CC3C4(C(CC(=O)O3)C(C(C(C4C2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)O)C
SMILES (Isomeric) CC(=O)O[C@H]1CC[C@@H]2C[C@@H]3[C@]4([C@@H](CC(=O)O3)[C@]([C@@H]([C@H]([C@@H]4[C@]2(C1=O)C)OC(=O)C5=CC6=C(C=C5)OCO6)OC(=O)C)(C)O)C
InChI InChI=1S/C31H36O12/c1-14(32)40-19-9-7-17-11-22-30(4)21(12-23(34)42-22)31(5,37)27(41-15(2)33)24(25(30)29(17,3)26(19)35)43-28(36)16-6-8-18-20(10-16)39-13-38-18/h6,8,10,17,19,21-22,24-25,27,37H,7,9,11-13H2,1-5H3/t17-,19+,21-,22-,24+,25-,27-,29+,30-,31+/m1/s1
InChI Key BMFYVFXYNUQBFW-XLQFKORTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O12
Molecular Weight 600.60 g/mol
Exact Mass 600.22067658 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 12
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 [(1S,2S,4S,7R,9R,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9781 97.81%
Caco-2 - 0.7997 79.97%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8767 87.67%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.8767 87.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6614 66.14%
BSEP inhibitior + 0.9733 97.33%
P-glycoprotein inhibitior + 0.8360 83.60%
P-glycoprotein substrate + 0.5281 52.81%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8807 88.07%
CYP3A4 inhibition - 0.6209 62.09%
CYP2C9 inhibition - 0.8200 82.00%
CYP2C19 inhibition - 0.7798 77.98%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.6307 63.07%
CYP2C8 inhibition + 0.6582 65.82%
CYP inhibitory promiscuity - 0.9013 90.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5936 59.36%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3801 38.01%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.6085 60.85%
skin sensitisation - 0.8794 87.94%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6612 66.12%
Acute Oral Toxicity (c) III 0.4322 43.22%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.7007 70.07%
Thyroid receptor binding + 0.5221 52.21%
Glucocorticoid receptor binding + 0.8296 82.96%
Aromatase binding + 0.6728 67.28%
PPAR gamma + 0.7270 72.70%
Honey bee toxicity - 0.7952 79.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9766 97.66%

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 98.48% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.68% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.51% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.85% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL4208 P20618 Proteasome component C5 92.56% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.26% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 92.19% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.26% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.11% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.32% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.12% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.28% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.33% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.00% 96.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.46% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.40% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.57% 80.96%
CHEMBL240 Q12809 HERG 83.42% 89.76%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.65% 83.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.47% 91.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.79% 96.09%

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.
Picrasma javanica

Cross-Links

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PubChem 101599481
LOTUS LTS0176521
wikiData Q104938380