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[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexadecanoate

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 f28c0b2c-b1d0-49c4-9658-65aafd49d594
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexadecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H72O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(44)46-34-23-25-41(4)33(28-34)20-21-35-36(41)24-26-42(5)37(35)29-38-40(42)32(3)43(47-38)27-22-31(2)30-45-43/h20,31-32,34-38,40H,6-19,21-30H2,1-5H3/t31-,32+,34+,35?,36?,37?,38?,40?,41+,42+,43-/m1/s1
InChI Key UTLFPCHHNIPLBC-SVUFIMADSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O4
Molecular Weight 653.00 g/mol
Exact Mass 652.54306077 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 13.60
Atomic LogP (AlogP) 11.75
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.8082 80.82%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7623 76.23%
OATP2B1 inhibitior - 0.5612 56.12%
OATP1B1 inhibitior + 0.8949 89.49%
OATP1B3 inhibitior + 0.9664 96.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9839 98.39%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.6014 60.14%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.6762 67.62%
CYP2C9 inhibition - 0.8318 83.18%
CYP2C19 inhibition - 0.8195 81.95%
CYP2D6 inhibition - 0.8456 84.56%
CYP1A2 inhibition - 0.8490 84.90%
CYP2C8 inhibition + 0.7640 76.40%
CYP inhibitory promiscuity - 0.5907 59.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6046 60.46%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8906 89.06%
Skin irritation - 0.6482 64.82%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6797 67.97%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8393 83.93%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6241 62.41%
Acute Oral Toxicity (c) III 0.7087 70.87%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.6769 67.69%
Thyroid receptor binding - 0.6390 63.90%
Glucocorticoid receptor binding + 0.5744 57.44%
Aromatase binding + 0.5839 58.39%
PPAR gamma + 0.5656 56.56%
Honey bee toxicity - 0.7290 72.90%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7442 74.42%
Fish aquatic toxicity + 0.9893 98.93%

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 99.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.46% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 96.25% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.49% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.94% 99.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.12% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.43% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.06% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.01% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.98% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 91.83% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.11% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 89.66% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.19% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.18% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.12% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.34% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.07% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.92% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.02% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.20% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.86% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.18% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.59% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL5028 O14672 ADAM10 81.86% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.14% 92.62%

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.
Asparagus setaceus
Dioscorea collettii

Cross-Links

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PubChem 5316920
NPASS NPC97416
LOTUS LTS0046937
wikiData Q105278861