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[(1S,2S,3R,4S,7S,8R,11R,14R,17S)-14-hydroxy-4,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] octanoate

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 01ad7071-1b20-4f0a-943a-b2a1d782ada1
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1S,2S,3R,4S,7S,8R,11R,14R,17S)-14-hydroxy-4,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] octanoate
SMILES (Canonical) CCCCCCCC(=O)OC1(CCC2C(COC3(C4C2C1C(O4)CC(=C)C(CC3=O)O)C)C)C
SMILES (Isomeric) CCCCCCCC(=O)O[C@]1(CC[C@H]2[C@H](CO[C@@]3([C@@H]4[C@@H]2[C@@H]1[C@@H](O4)CC(=C)[C@@H](CC3=O)O)C)C)C
InChI InChI=1S/C28H44O6/c1-6-7-8-9-10-11-23(31)34-27(4)13-12-19-18(3)16-32-28(5)22(30)15-20(29)17(2)14-21-25(27)24(19)26(28)33-21/h18-21,24-26,29H,2,6-16H2,1,3-5H3/t18-,19-,20+,21-,24-,25-,26-,27-,28-/m0/s1
InChI Key ZQASQTQDBVSJFZ-OSTHKSCDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O6
Molecular Weight 476.60 g/mol
Exact Mass 476.31378912 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3R,4S,7S,8R,11R,14R,17S)-14-hydroxy-4,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] octanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.5970 59.70%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8068 80.68%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6864 68.64%
BSEP inhibitior - 0.4649 46.49%
P-glycoprotein inhibitior + 0.6244 62.44%
P-glycoprotein substrate + 0.5543 55.43%
CYP3A4 substrate + 0.6939 69.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8426 84.26%
CYP3A4 inhibition + 0.5771 57.71%
CYP2C9 inhibition - 0.6011 60.11%
CYP2C19 inhibition - 0.8399 83.99%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8070 80.70%
CYP2C8 inhibition + 0.5951 59.51%
CYP inhibitory promiscuity - 0.9241 92.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5646 56.46%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9151 91.51%
Skin irritation + 0.5612 56.12%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.8008 80.08%
Human Ether-a-go-go-Related Gene inhibition - 0.5630 56.30%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8815 88.15%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7573 75.73%
Acute Oral Toxicity (c) III 0.4754 47.54%
Estrogen receptor binding + 0.7744 77.44%
Androgen receptor binding + 0.7139 71.39%
Thyroid receptor binding - 0.5052 50.52%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding + 0.7866 78.66%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8277 82.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7487 74.87%
Fish aquatic toxicity + 0.9931 99.31%

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 97.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.99% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 95.81% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.37% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.49% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.43% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 91.58% 92.50%
CHEMBL299 P17252 Protein kinase C alpha 90.80% 98.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.77% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.61% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.54% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.99% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.64% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.54% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 86.97% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.40% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.33% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.94% 90.71%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.63% 80.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.25% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.27% 82.69%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 82.19% 95.52%
CHEMBL325 Q13547 Histone deacetylase 1 82.17% 95.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.03% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.64% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.55% 85.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.39% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.29% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.04% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.98% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 80.60% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.52% 89.05%

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.
There are no matching plants.

Cross-Links

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PubChem 10552576
LOTUS LTS0005610
wikiData Q105381365