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[(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 09169cce-a077-4cda-bbf6-b056e463e33b
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H48O17/c1-15(39)49-20-9-7-18-11-24-36(4)23(12-25(52-24)53-34-28(43)27(42)26(41)22(13-38)51-34)37(5,46)32(50-16(2)40)29(30(36)35(18,3)31(20)44)54-33(45)17-6-8-19-21(10-17)48-14-47-19/h6,8,10,18,20,22-30,32,34,38,41-43,46H,7,9,11-14H2,1-5H3/t18-,20+,22-,23-,24-,25+,26-,27+,28-,29+,30-,32-,34+,35+,36-,37+/m1/s1
InChI Key OBWLPECTHHILSI-DDVIRUAYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O17
Molecular Weight 764.80 g/mol
Exact Mass 764.28915006 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,7R,9R,11S,13R,14S,15R,16S,17R)-4,15-diacetyloxy-14-hydroxy-2,14,17-trimethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 + 0.6480 64.80%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7740 77.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8333 83.33%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8171 81.71%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.5863 58.63%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8816 88.16%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.8889 88.89%
CYP2C19 inhibition - 0.8255 82.55%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition - 0.8110 81.10%
CYP2C8 inhibition + 0.6973 69.73%
CYP inhibitory promiscuity - 0.8695 86.95%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6307 63.07%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6638 66.38%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5866 58.66%
skin sensitisation - 0.9132 91.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6117 61.17%
Acute Oral Toxicity (c) III 0.3968 39.68%
Estrogen receptor binding + 0.8209 82.09%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding - 0.5331 53.31%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.6563 65.63%
PPAR gamma + 0.7783 77.83%
Honey bee toxicity - 0.7224 72.24%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9546 95.46%

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 99.14% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.51% 96.77%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.31% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.05% 86.33%
CHEMBL4208 P20618 Proteasome component C5 94.56% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.80% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.34% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.24% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.23% 96.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.40% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 84.34% 83.82%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.97% 95.83%
CHEMBL2996 Q05655 Protein kinase C delta 83.42% 97.79%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.93% 91.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.89% 95.50%
CHEMBL1951 P21397 Monoamine oxidase A 82.84% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 81.77% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.52% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.41% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.31% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.08% 94.45%

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 163013817
LOTUS LTS0204889
wikiData Q105189190