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(12-Acetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) 2-hydroxyoctanoate

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 94bad992-c429-4fee-8d32-846d744cb6e9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name (12-acetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) 2-hydroxyoctanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O7/c1-7-8-9-10-11-22(32)29(33)37-27-18(3)15-21-19(4)16-34-30(6)24(35-20(5)31)13-12-17(2)14-23-26(27)25(21)28(30)36-23/h18-19,21-28,32H,2,7-16H2,1,3-6H3
InChI Key OJXCHKWDESBHLR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (12-Acetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) 2-hydroxyoctanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.7048 70.48%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7486 74.86%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6614 66.14%
BSEP inhibitior - 0.4631 46.31%
P-glycoprotein inhibitior + 0.6789 67.89%
P-glycoprotein substrate + 0.6630 66.30%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition + 0.5915 59.15%
CYP2C9 inhibition - 0.5700 57.00%
CYP2C19 inhibition - 0.7807 78.07%
CYP2D6 inhibition - 0.9455 94.55%
CYP1A2 inhibition - 0.7756 77.56%
CYP2C8 inhibition + 0.6787 67.87%
CYP inhibitory promiscuity - 0.8876 88.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5477 54.77%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8903 89.03%
Skin irritation + 0.6127 61.27%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4860 48.60%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5800 58.00%
skin sensitisation - 0.8988 89.88%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6554 65.54%
Acute Oral Toxicity (c) III 0.4664 46.64%
Estrogen receptor binding + 0.7936 79.36%
Androgen receptor binding + 0.6969 69.69%
Thyroid receptor binding - 0.5937 59.37%
Glucocorticoid receptor binding + 0.7460 74.60%
Aromatase binding + 0.7282 72.82%
PPAR gamma + 0.6275 62.75%
Honey bee toxicity - 0.7425 74.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6880 68.80%
Fish aquatic toxicity + 0.9939 99.39%

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 99.20% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.87% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL240 Q12809 HERG 95.88% 89.76%
CHEMBL299 P17252 Protein kinase C alpha 95.26% 98.03%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.62% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.41% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.20% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.85% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.79% 89.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.67% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.58% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.64% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.52% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.04% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.20% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.32% 97.29%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.04% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.79% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.24% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.72% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.94% 92.62%
CHEMBL237 P41145 Kappa opioid receptor 83.80% 98.10%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.76% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.91% 82.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.82% 92.94%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.34% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.78% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.43% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.27% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.05% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.76% 95.89%

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 73826196
LOTUS LTS0143399
wikiData Q105178927