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2-[6-[6-Hydroxy-7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

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 e3fc2c0e-1b94-4099-8fff-1e2a92d65afe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[6-[6-hydroxy-7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILES (Canonical) CC1CCC(OC1C(=CC=CC(C)(CC2(C(O2)C(C)C(C(C)O)OC)C)O)C)CC(=O)O
SMILES (Isomeric) CC1CCC(OC1C(=CC=CC(C)(CC2(C(O2)C(C)C(C(C)O)OC)C)O)C)CC(=O)O
InChI InChI=1S/C25H42O7/c1-15(21-16(2)10-11-19(31-21)13-20(27)28)9-8-12-24(5,29)14-25(6)23(32-25)17(3)22(30-7)18(4)26/h8-9,12,16-19,21-23,26,29H,10-11,13-14H2,1-7H3,(H,27,28)
InChI Key XEYORTHFOCCWON-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H42O7
Molecular Weight 454.60 g/mol
Exact Mass 454.29305367 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[6-Hydroxy-7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8090 80.90%
Caco-2 - 0.6876 68.76%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6956 69.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9373 93.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6126 61.26%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5325 53.25%
CYP3A4 substrate + 0.6810 68.10%
CYP2C9 substrate - 0.6156 61.56%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8725 87.25%
CYP2C9 inhibition - 0.8097 80.97%
CYP2C19 inhibition - 0.7716 77.16%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.8031 80.31%
CYP2C8 inhibition + 0.4755 47.55%
CYP inhibitory promiscuity - 0.8691 86.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8743 87.43%
Carcinogenicity (trinary) Non-required 0.6253 62.53%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9501 95.01%
Skin irritation - 0.5762 57.62%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6932 69.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6423 64.23%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5931 59.31%
skin sensitisation - 0.7269 72.69%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5188 51.88%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7773 77.73%
Acute Oral Toxicity (c) III 0.5563 55.63%
Estrogen receptor binding + 0.6499 64.99%
Androgen receptor binding + 0.5666 56.66%
Thyroid receptor binding + 0.5526 55.26%
Glucocorticoid receptor binding + 0.5974 59.74%
Aromatase binding + 0.5851 58.51%
PPAR gamma + 0.5725 57.25%
Honey bee toxicity - 0.7806 78.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7717 77.17%

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
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.75% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 94.27% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.03% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.79% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.07% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.63% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.34% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.73% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 88.30% 91.19%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 88.27% 93.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.77% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.54% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.64% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.23% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.84% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.65% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.15% 100.00%
CHEMBL5028 O14672 ADAM10 83.53% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.04% 94.45%
CHEMBL233 P35372 Mu opioid receptor 82.12% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.51% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.38% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.07% 91.03%

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 85065609
LOTUS LTS0052183
wikiData Q104200916