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[(1S,2S,3E,5R,7S,8S,9R,10E,12S,13S,14S)-2,8,13-triacetyloxy-3,10-bis(acetyloxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadeca-3,10-dien-9-yl] (2R)-2-methylbutanoate

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 04768e99-a28c-4b0c-bb75-10362367c627
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,2S,3E,5R,7S,8S,9R,10E,12S,13S,14S)-2,8,13-triacetyloxy-3,10-bis(acetyloxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadeca-3,10-dien-9-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C2C(C2(C)C)C=C(C(C34CC(C(C3(O4)C=C1COC(=O)C)OC(=O)C)C)OC(=O)C)COC(=O)C)OC(=O)C
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@H]\1[C@H]([C@H]2[C@H](C2(C)C)/C=C(/[C@@H]([C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\COC(=O)C)OC(=O)C)C)OC(=O)C)\COC(=O)C)OC(=O)C
InChI InChI=1S/C35H48O13/c1-11-17(2)32(41)47-28-25(16-43-20(5)37)14-35-30(45-22(7)39)18(3)13-34(35,48-35)31(46-23(8)40)24(15-42-19(4)36)12-26-27(33(26,9)10)29(28)44-21(6)38/h12,14,17-18,26-31H,11,13,15-16H2,1-10H3/b24-12+,25-14+/t17-,18+,26-,27-,28-,29+,30+,31+,34+,35+/m1/s1
InChI Key NHFLWLQFWCEPDN-QIQYGRGMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48O13
Molecular Weight 676.70 g/mol
Exact Mass 676.30949158 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3E,5R,7S,8S,9R,10E,12S,13S,14S)-2,8,13-triacetyloxy-3,10-bis(acetyloxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadeca-3,10-dien-9-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 - 0.7816 78.16%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6886 68.86%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9748 97.48%
P-glycoprotein inhibitior + 0.8982 89.82%
P-glycoprotein substrate - 0.5070 50.70%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.9286 92.86%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.6197 61.97%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.7272 72.72%
CYP2C8 inhibition + 0.5661 56.61%
CYP inhibitory promiscuity - 0.7497 74.97%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6119 61.19%
Eye corrosion - 0.9769 97.69%
Eye irritation - 0.8918 89.18%
Skin irritation - 0.7043 70.43%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4565 45.65%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5319 53.19%
skin sensitisation - 0.6381 63.81%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5809 58.09%
Acute Oral Toxicity (c) III 0.4737 47.37%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.5795 57.95%
Glucocorticoid receptor binding + 0.8145 81.45%
Aromatase binding + 0.6864 68.64%
PPAR gamma + 0.7406 74.06%
Honey bee toxicity - 0.6476 64.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9758 97.58%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.24% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.68% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.15% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.31% 97.79%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.65% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.67% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.10% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.18% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.04% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.98% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.89% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.53% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.12% 95.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.99% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.59% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.16% 89.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162870319
LOTUS LTS0161547
wikiData Q105179358