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[5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)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 1a7d51e4-bcf5-406a-bfc7-c82ede279d92
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-8,19-27,30,32-38H,1,9-14H2,2-3H3
InChI Key XFACIJUJGNMSOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O13
Molecular Weight 622.70 g/mol
Exact Mass 622.26254139 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.52
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 2-hydroxy-3-(4-hydroxyphenyl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7736 77.36%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7313 73.13%
OATP2B1 inhibitior - 0.8641 86.41%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.8959 89.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7841 78.41%
BSEP inhibitior + 0.7055 70.55%
P-glycoprotein inhibitior + 0.6049 60.49%
P-glycoprotein substrate + 0.5146 51.46%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.6715 67.15%
CYP2C9 inhibition - 0.8516 85.16%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.9170 91.70%
CYP1A2 inhibition - 0.6668 66.68%
CYP2C8 inhibition + 0.7821 78.21%
CYP inhibitory promiscuity - 0.9449 94.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7244 72.44%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.6906 69.06%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8174 81.74%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6549 65.49%
skin sensitisation - 0.8760 87.60%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6607 66.07%
Acute Oral Toxicity (c) III 0.4268 42.68%
Estrogen receptor binding + 0.8469 84.69%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding - 0.5272 52.72%
Glucocorticoid receptor binding + 0.6592 65.92%
Aromatase binding + 0.6124 61.24%
PPAR gamma + 0.6893 68.93%
Honey bee toxicity - 0.7172 71.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.9852 98.52%

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 99.47% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.72% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.79% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.26% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.26% 85.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.24% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.10% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.10% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 86.51% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.08% 92.62%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.42% 91.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.48% 94.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.42% 94.97%
CHEMBL340 P08684 Cytochrome P450 3A4 84.10% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.30% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.25% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.72% 96.21%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.30% 95.83%
CHEMBL233 P35372 Mu opioid receptor 82.30% 97.93%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.41% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.71% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 80.64% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.27% 100.00%

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.
Ixeris repens

Cross-Links

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PubChem 14733682
LOTUS LTS0061403
wikiData Q105326868