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[(3R,4R,5S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

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 ae1ffda1-3732-48c6-b7d6-551cc7ce544f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(3R,4R,5S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32-,33-,36+,37-,38+,41+/m0/s1
InChI Key RFCWHQNNCOJYTR-AIJFVLNUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,4R,5S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8934 89.34%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8019 80.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior + 0.8253 82.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9584 95.84%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate + 0.6403 64.03%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.5787 57.87%
CYP2C9 inhibition - 0.8215 82.15%
CYP2C19 inhibition - 0.8454 84.54%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.8798 87.98%
CYP2C8 inhibition + 0.5847 58.47%
CYP inhibitory promiscuity - 0.9292 92.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5473 54.73%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.5602 56.02%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3765 37.65%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8659 86.59%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4714 47.14%
Acute Oral Toxicity (c) I 0.6805 68.05%
Estrogen receptor binding + 0.8523 85.23%
Androgen receptor binding + 0.7306 73.06%
Thyroid receptor binding - 0.5466 54.66%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.7242 72.42%
PPAR gamma + 0.7649 76.49%
Honey bee toxicity - 0.6561 65.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9751 97.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4703 P67775 Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform 22 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.56% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.22% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.93% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.12% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.27% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.11% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.04% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.66% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.13% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.79% 93.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.40% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.90% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.24% 95.71%

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 133562784
LOTUS LTS0158628
wikiData Q105235304