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methyl (2S)-2-[(1S,2R,3S,7S,8S,12R,14R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-14-methoxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

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 4e008751-190f-4808-bbc4-a0187058368e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name methyl (2S)-2-[(1S,2R,3S,7S,8S,12R,14R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-14-methoxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
SMILES (Canonical) CC(=O)OC12CC3(C(C1(C4CCC5(C(OC(=O)CC56C4(C2C(C3O)(O6)OC)O)C7=COC=C7)C)C)C(C(=O)OC)O)C
SMILES (Isomeric) CC(=O)O[C@]12C[C@@]3([C@@H]([C@]1(C4CC[C@]5([C@@H](OC(=O)C[C@]56[C@]4([C@H]2[C@]([C@H]3O)(O6)OC)O)C7=COC=C7)C)C)[C@@H](C(=O)OC)O)C
InChI InChI=1S/C30H38O12/c1-14(31)41-27-13-24(2)19(18(33)21(34)37-5)26(27,4)16-7-9-25(3)20(15-8-10-39-12-15)40-17(32)11-28(25)29(16,36)22(27)30(38-6,42-28)23(24)35/h8,10,12,16,18-20,22-23,33,35-36H,7,9,11,13H2,1-6H3/t16?,18-,19-,20-,22-,23-,24+,25-,26+,27-,28+,29-,30+/m0/s1
InChI Key LTIVEUMKJFYIQE-WSQGANPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O12
Molecular Weight 590.60 g/mol
Exact Mass 590.23632664 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.40
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-2-[(1S,2R,3S,7S,8S,12R,14R,15S,16R,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-14-methoxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9386 93.86%
Caco-2 - 0.7960 79.60%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior - 0.3378 33.78%
OATP1B3 inhibitior - 0.2477 24.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.8271 82.71%
P-glycoprotein inhibitior + 0.7068 70.68%
P-glycoprotein substrate + 0.6354 63.54%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.7577 75.77%
CYP2C9 inhibition - 0.8510 85.10%
CYP2C19 inhibition - 0.8465 84.65%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.7714 77.14%
CYP2C8 inhibition + 0.7357 73.57%
CYP inhibitory promiscuity - 0.9406 94.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5413 54.13%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8912 89.12%
Skin irritation - 0.6900 69.00%
Skin corrosion - 0.9082 90.82%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7458 74.58%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.9196 91.96%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5631 56.31%
Acute Oral Toxicity (c) I 0.5619 56.19%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.7349 73.49%
Aromatase binding + 0.7685 76.85%
PPAR gamma + 0.6930 69.30%
Honey bee toxicity - 0.7186 71.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9785 97.85%

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 98.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.97% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.95% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.35% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.20% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.37% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.58% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.57% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.78% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.52% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.60% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.53% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.97% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.25% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.96% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.75% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 80.42% 90.17%

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.
Khaya senegalensis

Cross-Links

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PubChem 162997719
LOTUS LTS0035906
wikiData Q105156966