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[(1R,2R,4R,10R,11R,13S,14S)-7-formyl-10,11-dihydroxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-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 02290b96-3f38-4fc3-aa2c-80fcc683bfc1
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,2R,4R,10R,11R,13S,14S)-7-formyl-10,11-dihydroxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl] acetate
SMILES (Canonical) CC(=C)C1CC(C23C(O2)C(CC(C(C4=CC(=C(C1)O4)C=O)O)(C)O)OC3=O)OC(=O)C
SMILES (Isomeric) CC(=C)[C@@H]1C[C@H]([C@]23[C@@H](O2)[C@H](C[C@@]([C@H](C4=CC(=C(C1)O4)C=O)O)(C)O)OC3=O)OC(=O)C
InChI InChI=1S/C22H26O9/c1-10(2)12-5-14-13(9-23)6-15(29-14)18(25)21(4,27)8-16-19-22(31-19,20(26)30-16)17(7-12)28-11(3)24/h6,9,12,16-19,25,27H,1,5,7-8H2,2-4H3/t12-,16-,17+,18-,19-,21+,22+/m0/s1
InChI Key HDOFLMSTYCZGEX-PLIYUHGWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26O9
Molecular Weight 434.40 g/mol
Exact Mass 434.15768240 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4R,10R,11R,13S,14S)-7-formyl-10,11-dihydroxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-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 + 0.9668 96.68%
Caco-2 - 0.6229 62.29%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5838 58.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior + 0.8642 86.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6036 60.36%
P-glycoprotein inhibitior - 0.4593 45.93%
P-glycoprotein substrate + 0.5493 54.93%
CYP3A4 substrate + 0.6801 68.01%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition + 0.5153 51.53%
CYP2C9 inhibition - 0.8079 80.79%
CYP2C19 inhibition - 0.7859 78.59%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.6943 69.43%
CYP2C8 inhibition + 0.5795 57.95%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5381 53.81%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.6487 64.87%
Skin corrosion - 0.8980 89.80%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7480 74.80%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7325 73.25%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7749 77.49%
Acute Oral Toxicity (c) III 0.4177 41.77%
Estrogen receptor binding + 0.8311 83.11%
Androgen receptor binding + 0.6758 67.58%
Thyroid receptor binding + 0.6065 60.65%
Glucocorticoid receptor binding + 0.8415 84.15%
Aromatase binding + 0.6742 67.42%
PPAR gamma + 0.6465 64.65%
Honey bee toxicity - 0.6264 62.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9858 98.58%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.41% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.23% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.94% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.76% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.91% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.87% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.34% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.05% 92.94%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.40% 85.30%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.16% 100.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 84.74% 98.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.30% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.86% 95.50%
CHEMBL217 P14416 Dopamine D2 receptor 82.77% 95.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.70% 91.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.26% 92.29%
CHEMBL1902 P62942 FK506-binding protein 1A 81.97% 97.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.77% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.91% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.74% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.48% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.13% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102154941
LOTUS LTS0256531
wikiData Q104401514