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methyl 2-[(1R,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]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 c8619cfe-8786-46f5-8e45-f71b08a24399
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[(1R,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C3C(C4(C(OC(=O)CC4(O2)C(C3=O)(C)O)C5=COC=C5)C)O)C
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@@H]1OC(=O)C)(C)C)CC(=O)OC)([C@H]3[C@@H]([C@]4([C@@H](OC(=O)C[C@]4(O2)[C@@](C3=O)(C)O)C5=COC=C5)C)O)C
InChI InChI=1S/C31H40O13/c1-14(32)41-21-25(42-15(2)33)27(3,4)17(11-18(34)39-8)28(5)20-22(36)29(6)24(16-9-10-40-13-16)43-19(35)12-31(29,44-26(21)28)30(7,38)23(20)37/h9-10,13,17,20-22,24-26,36,38H,11-12H2,1-8H3/t17-,20-,21-,22-,24-,25+,26-,28-,29-,30-,31+/m0/s1
InChI Key LOQJCDLVFJBVRS-PZWSXMNMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H40O13
Molecular Weight 620.60 g/mol
Exact Mass 620.24689133 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.81
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(1R,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]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 + 0.9354 93.54%
Caco-2 - 0.7992 79.92%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7572 75.72%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior - 0.4782 47.82%
OATP1B3 inhibitior - 0.3398 33.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9561 95.61%
P-glycoprotein inhibitior + 0.8147 81.47%
P-glycoprotein substrate + 0.6462 64.62%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8349 83.49%
CYP3A4 inhibition - 0.7758 77.58%
CYP2C9 inhibition - 0.7977 79.77%
CYP2C19 inhibition - 0.8048 80.48%
CYP2D6 inhibition - 0.8966 89.66%
CYP1A2 inhibition - 0.9455 94.55%
CYP2C8 inhibition + 0.6065 60.65%
CYP inhibitory promiscuity - 0.7985 79.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4829 48.29%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8755 87.55%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.5901 59.01%
Human Ether-a-go-go-Related Gene inhibition - 0.4004 40.04%
Micronuclear - 0.5541 55.41%
Hepatotoxicity + 0.5245 52.45%
skin sensitisation - 0.8759 87.59%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5289 52.89%
Acute Oral Toxicity (c) III 0.4096 40.96%
Estrogen receptor binding + 0.7277 72.77%
Androgen receptor binding + 0.7078 70.78%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.7410 74.10%
Aromatase binding + 0.7046 70.46%
PPAR gamma + 0.7183 71.83%
Honey bee toxicity - 0.7272 72.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9090 90.90%

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 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.04% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.00% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 94.23% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 88.18% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.99% 94.00%
CHEMBL4208 P20618 Proteasome component C5 85.54% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.63% 97.79%
CHEMBL2581 P07339 Cathepsin D 83.78% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.64% 92.62%
CHEMBL1951 P21397 Monoamine oxidase A 83.25% 91.49%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.19% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.74% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.61% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.54% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.53% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.01% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.76% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.31% 93.00%
CHEMBL5028 O14672 ADAM10 81.14% 97.50%

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 122179350
LOTUS LTS0232477
wikiData Q105154865