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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]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-methylbutanoate

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 6942c180-7df3-460b-8448-586e40900fb5
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]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O12/c1-12(2)19(29)25(35)39-17-7-6-14(11-37-26-23(33)22(32)21(31)16(10-28)38-26)18-20(30)15(8-9-27(17,18)4)13(3)24(34)36-5/h11-12,15-23,26,28-33H,3,6-10H2,1-2,4-5H3
InChI Key QVAZATUUVHRGFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O12
Molecular Weight 558.60 g/mol
Exact Mass 558.26762677 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.47
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

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]oxymethylidene]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 2-hydroxy-3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7441 74.41%
Caco-2 - 0.8359 83.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8376 83.76%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior - 0.2231 22.31%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.7096 70.96%
P-glycoprotein inhibitior - 0.4404 44.04%
P-glycoprotein substrate - 0.6360 63.60%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.7204 72.04%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.7914 79.14%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.7482 74.82%
CYP2C8 inhibition + 0.5081 50.81%
CYP inhibitory promiscuity - 0.9324 93.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7435 74.35%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.6316 63.16%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7004 70.04%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6832 68.32%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6785 67.85%
Acute Oral Toxicity (c) III 0.6883 68.83%
Estrogen receptor binding + 0.7024 70.24%
Androgen receptor binding + 0.6945 69.45%
Thyroid receptor binding - 0.5379 53.79%
Glucocorticoid receptor binding + 0.6118 61.18%
Aromatase binding + 0.6039 60.39%
PPAR gamma + 0.6023 60.23%
Honey bee toxicity - 0.7199 71.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.9799 97.99%

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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.98% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.47% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.23% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.43% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.24% 92.62%
CHEMBL2581 P07339 Cathepsin D 90.16% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.64% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.09% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.97% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.66% 82.50%
CHEMBL5028 O14672 ADAM10 88.03% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.55% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.33% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.38% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.64% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.59% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 84.49% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.45% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.73% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.10% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.81% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.67% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.16% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%

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 162885697
LOTUS LTS0264187
wikiData Q105228535