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methyl 5-ethylidene-4-[2-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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 1a25993d-a8c7-4275-a887-8d6232075712
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl 5-ethylidene-4-[2-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(CO)C3CC(C(C3CO)C)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
SMILES (Isomeric) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(CO)C3CC(C(C3CO)C)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC
InChI InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-19(11-45)22-8-28(18(3)25(22)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3
InChI Key OZZQPSYTQWFYSM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64O24
Molecular Weight 977.00 g/mol
Exact Mass 976.37875290 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -3.20
Atomic LogP (AlogP) -3.32
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-ethylidene-4-[2-[2-[4-[2-[3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7009 70.09%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8078 80.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7450 74.50%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9521 95.21%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.6771 67.71%
CYP3A4 substrate + 0.6933 69.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.8938 89.38%
CYP2C9 inhibition - 0.9008 90.08%
CYP2C19 inhibition - 0.8752 87.52%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.9037 90.37%
CYP2C8 inhibition + 0.6484 64.84%
CYP inhibitory promiscuity - 0.9228 92.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7346 73.46%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7899 78.99%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8967 89.67%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6515 65.15%
Acute Oral Toxicity (c) III 0.5111 51.11%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.6940 69.40%
Thyroid receptor binding + 0.5817 58.17%
Glucocorticoid receptor binding + 0.7600 76.00%
Aromatase binding + 0.5519 55.19%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8918 89.18%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.56% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.27% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.01% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.74% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.85% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 85.99% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.82% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.76% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.33% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.46% 94.45%
CHEMBL5028 O14672 ADAM10 82.99% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.14% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.11% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.01% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 80.09% 92.50%

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.
Jasminum sambac

Cross-Links

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PubChem 162927102
LOTUS LTS0276170
wikiData Q105204296