PlantaeDB Logo
Login Sign-up

(5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one

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

Top
Internal ID 207c4f4c-6174-4940-807a-fd230aa48e48
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-32(40)33-21-24-37(46-33)35-23-22-34(42-27-43-35)36-20-19-30(44-36)16-13-12-14-17-31-26-29(25-28(2)39)38(41)45-31/h29-37,40H,3-27H2,1-2H3/t29?,30-,31-,32-,33-,34+,35-,36+,37-/m1/s1
InChI Key IDBFNVNFHAFMAX-SREJVNAZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H66O8
Molecular Weight 650.90 g/mol
Exact Mass 650.47576906 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.14
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (5R)-5-[5-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]pentyl]-3-(2-oxopropyl)oxolan-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9546 95.46%
Caco-2 - 0.8280 82.80%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8070 80.70%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.8796 87.96%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9009 90.09%
P-glycoprotein inhibitior + 0.6815 68.15%
P-glycoprotein substrate + 0.6478 64.78%
CYP3A4 substrate + 0.6584 65.84%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition + 0.5331 53.31%
CYP2C9 inhibition - 0.8467 84.67%
CYP2C19 inhibition - 0.8424 84.24%
CYP2D6 inhibition - 0.9237 92.37%
CYP1A2 inhibition - 0.8188 81.88%
CYP2C8 inhibition + 0.4634 46.34%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7010 70.10%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.8658 86.58%
Skin irritation - 0.6834 68.34%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.8191 81.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5061 50.61%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5728 57.28%
skin sensitisation - 0.9054 90.54%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.8569 85.69%
Acute Oral Toxicity (c) III 0.5744 57.44%
Estrogen receptor binding + 0.7362 73.62%
Androgen receptor binding + 0.6960 69.60%
Thyroid receptor binding - 0.6654 66.54%
Glucocorticoid receptor binding - 0.5247 52.47%
Aromatase binding + 0.5693 56.93%
PPAR gamma - 0.5300 53.00%
Honey bee toxicity - 0.8887 88.87%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6328 63.28%
Fish aquatic toxicity + 0.9440 94.40%

Targets

Top

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 97.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.01% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.79% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.78% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.11% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.41% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.88% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.86% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.80% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.87% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.72% 90.08%
CHEMBL230 P35354 Cyclooxygenase-2 84.55% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.38% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 84.38% 92.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.99% 80.33%
CHEMBL3401 O75469 Pregnane X receptor 83.98% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.79% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.64% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.15% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.67% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.63% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.17% 90.24%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.09% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 80.84% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.77% 98.75%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.76% 97.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.63% 92.08%
CHEMBL220 P22303 Acetylcholinesterase 80.29% 94.45%

Plants that contains it

Top
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.
Goniothalamus giganteus

Cross-Links

Top
PubChem 10580116
LOTUS LTS0207528
wikiData Q105111265