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3-[3,4-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-(3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl)pyran-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

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Internal ID 9d756ad2-c306-4a96-a23f-56bb1e520f74
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-(3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl)pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O8/c1-7-8-9-10-11-20(2)14-22(4)16-23(5)15-21(3)12-13-26(35)24(6)29-18-27(36)30(33(39)41-29)32-31(38)28(37)17-25(19-34)40-32/h12-13,15-16,18,20,23-26,28,31-32,34-38H,7-11,14,17,19H2,1-6H3
InChI Key LLMOSORHDJFKHF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O8
Molecular Weight 576.80 g/mol
Exact Mass 576.36621861 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.44
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-(3-hydroxy-6,8,10,12-tetramethyloctadeca-4,6,9-trien-2-yl)pyran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9340 93.40%
Caco-2 - 0.8340 83.40%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8664 86.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior + 0.8792 87.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8000 80.00%
P-glycoprotein inhibitior + 0.6615 66.15%
P-glycoprotein substrate + 0.6960 69.60%
CYP3A4 substrate + 0.6817 68.17%
CYP2C9 substrate + 0.6345 63.45%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition + 0.5240 52.40%
CYP2C9 inhibition - 0.8540 85.40%
CYP2C19 inhibition - 0.6917 69.17%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.6579 65.79%
CYP2C8 inhibition + 0.6376 63.76%
CYP inhibitory promiscuity - 0.8541 85.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6962 69.62%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.7292 72.92%
Skin corrosion - 0.9530 95.30%
Ames mutagenesis - 0.6582 65.82%
Human Ether-a-go-go-Related Gene inhibition + 0.7357 73.57%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5897 58.97%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.4675 46.75%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.8263 82.63%
Androgen receptor binding + 0.6582 65.82%
Thyroid receptor binding - 0.5176 51.76%
Glucocorticoid receptor binding + 0.7207 72.07%
Aromatase binding + 0.5865 58.65%
PPAR gamma + 0.6699 66.99%
Honey bee toxicity - 0.8157 81.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5154 51.54%
Fish aquatic toxicity + 0.9915 99.15%

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 99.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.26% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.89% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 93.79% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.53% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.43% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.86% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.50% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.58% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.55% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.49% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.01% 90.08%
CHEMBL1951 P21397 Monoamine oxidase A 86.06% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.64% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.20% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.73% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 84.16% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.87% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.30% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.29% 95.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.05% 97.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.47% 92.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.67% 88.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.58% 91.38%

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 76212759
LOTUS LTS0169942
wikiData Q104171063