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methyl 2-[(1R,3S,5R,7S,8R,9S,10S,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]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 3b88a3e5-9936-4bdd-b0d7-3c7a94e34969
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[(1R,3S,5R,7S,8R,9S,10S,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC(=O)OC1CC2C(C(C1(C)C)CC(=O)OC)(C3(C(CC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)OC(=O)C)O)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@H]2[C@@]([C@H](C1(C)C)CC(=O)OC)([C@]3([C@H](C[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)OC(=O)C)O)C
InChI InChI=1S/C31H40O11/c1-16-30-14-25(35)41-26(19-9-10-38-15-19)28(30,6)13-23(40-18(3)33)31(16,36)29(7)20(11-24(34)37-8)27(4,5)21(39-17(2)32)12-22(29)42-30/h9-10,15,20-23,26,36H,1,11-14H2,2-8H3/t20-,21+,22-,23-,26-,28-,29+,30-,31-/m0/s1
InChI Key XRRWVGIPDVQIEG-ZSGZCBFRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O11
Molecular Weight 588.60 g/mol
Exact Mass 588.25706209 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 11
H-Bond Donor 1
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,3S,5R,7S,8R,9S,10S,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]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 + 0.9834 98.34%
Caco-2 - 0.7790 77.90%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7485 74.85%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior - 0.5624 56.24%
OATP1B3 inhibitior - 0.8310 83.10%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.8148 81.48%
P-glycoprotein substrate + 0.6615 66.15%
CYP3A4 substrate + 0.6995 69.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition + 0.7684 76.84%
CYP2C9 inhibition - 0.6669 66.69%
CYP2C19 inhibition - 0.6837 68.37%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.8331 83.31%
CYP2C8 inhibition + 0.7519 75.19%
CYP inhibitory promiscuity - 0.7002 70.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5415 54.15%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8676 86.76%
Skin irritation - 0.6680 66.80%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6751 67.51%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5704 57.04%
skin sensitisation - 0.8163 81.63%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4866 48.66%
Acute Oral Toxicity (c) I 0.6516 65.16%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.8128 81.28%
Aromatase binding + 0.7334 73.34%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.7153 71.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.74% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.33% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.88% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.80% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.60% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.05% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.07% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.95% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 80.83% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 80.27% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.18% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 80.03% 97.79%

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 163078377
LOTUS LTS0266379
wikiData Q105340705