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[(1R,2R,4S,5S,6S,10R,11S,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3,4-dimethylpent-2-enoate

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 5d2fdf20-2f67-44ae-aa91-442bb517ccc4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2R,4S,5S,6S,10R,11S,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3,4-dimethylpent-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H52O10/c1-18(2)19(3)12-30(42)47-33-31-32-34(6,17-44-31)26(40)15-28(46-21(5)39)37(32,9)25-14-27(45-20(4)38)35(7)23(22-13-29(41)43-16-22)10-11-24(35)36(25,33)8/h11-12,18,22-23,25-28,31-33,40H,10,13-17H2,1-9H3/b19-12+/t22?,23-,25-,26+,27-,28-,31?,32-,33+,34+,35-,36-,37-/m0/s1
InChI Key GWHCYEGDOGSJQJ-CCHXSBGQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H52O10
Molecular Weight 656.80 g/mol
Exact Mass 656.35604785 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.71
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4S,5S,6S,10R,11S,15R,16R,18S,19R)-4,18-diacetyloxy-16-hydroxy-1,5,10,15-tetramethyl-6-(5-oxooxolan-3-yl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3,4-dimethylpent-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.8086 80.86%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8610 86.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8537 85.37%
OATP1B3 inhibitior + 0.8761 87.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9481 94.81%
P-glycoprotein inhibitior + 0.8056 80.56%
P-glycoprotein substrate + 0.7022 70.22%
CYP3A4 substrate + 0.7179 71.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.7641 76.41%
CYP2C9 inhibition - 0.7031 70.31%
CYP2C19 inhibition - 0.8689 86.89%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition - 0.9350 93.50%
CYP2C8 inhibition + 0.6865 68.65%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4410 44.10%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.6393 63.93%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4435 44.35%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6414 64.14%
Acute Oral Toxicity (c) I 0.6928 69.28%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.7231 72.31%
Thyroid receptor binding - 0.5252 52.52%
Glucocorticoid receptor binding + 0.8076 80.76%
Aromatase binding + 0.7170 71.70%
PPAR gamma + 0.7134 71.34%
Honey bee toxicity - 0.5596 55.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9943 99.43%

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 98.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.66% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.08% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.60% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.90% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.58% 96.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.27% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.14% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.06% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.77% 97.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.50% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.94% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.89% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.41% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.28% 98.75%
CHEMBL5028 O14672 ADAM10 84.78% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.26% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.88% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.54% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.01% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.00% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 80.76% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.65% 89.34%

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.
Didymocheton gaudichaudianum

Cross-Links

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PubChem 102401806
LOTUS LTS0238706
wikiData Q105022359