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[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] 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 3c0f8bb5-d657-4e0b-9f15-ee02d9083b9f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [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] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=CCC(C5(C(C4)OC(=O)C)C)C6CC(=O)OC6)C)C)OC(=O)C)O)C
SMILES (Isomeric) CCC(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=CCC(C5(C(C4)OC(=O)C)C)C6CC(=O)OC6)C)C)OC(=O)C)O)C
InChI InChI=1S/C35H50O10/c1-9-17(2)31(40)45-30-28-29-32(5,16-42-28)24(38)14-26(44-19(4)37)35(29,8)23-13-25(43-18(3)36)33(6)21(20-12-27(39)41-15-20)10-11-22(33)34(23,30)7/h11,17,20-21,23-26,28-30,38H,9-10,12-16H2,1-8H3
InChI Key LGJGIWPBFNKQNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O10
Molecular Weight 630.80 g/mol
Exact Mass 630.34039779 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.16
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 [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] 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 + 0.9959 99.59%
Caco-2 - 0.7831 78.31%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8020 80.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9548 95.48%
P-glycoprotein inhibitior + 0.7953 79.53%
P-glycoprotein substrate + 0.6840 68.40%
CYP3A4 substrate + 0.7047 70.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.6364 63.64%
CYP2C9 inhibition - 0.7642 76.42%
CYP2C19 inhibition - 0.8628 86.28%
CYP2D6 inhibition - 0.9609 96.09%
CYP1A2 inhibition - 0.9368 93.68%
CYP2C8 inhibition + 0.6582 65.82%
CYP inhibitory promiscuity - 0.8626 86.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4467 44.67%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.5242 52.42%
Skin corrosion - 0.9413 94.13%
Ames mutagenesis + 0.5063 50.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5423 54.23%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8895 88.95%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7420 74.20%
Acute Oral Toxicity (c) I 0.4585 45.85%
Estrogen receptor binding + 0.7438 74.38%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding - 0.5530 55.30%
Glucocorticoid receptor binding + 0.7832 78.32%
Aromatase binding + 0.7177 71.77%
PPAR gamma + 0.6954 69.54%
Honey bee toxicity - 0.6570 65.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.86% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.08% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.15% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.59% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 89.55% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.54% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.10% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.06% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.61% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.68% 96.61%
CHEMBL5028 O14672 ADAM10 85.52% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.06% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 84.20% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.89% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.21% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.17% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.04% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.90% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.42% 96.77%

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 162940084
LOTUS LTS0257320
wikiData Q105151386