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[2-[2-[8-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate

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 d73d79c8-8a0e-4222-bbf1-57d8d607193d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [2-[2-[8-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C(=CCCC(=CCO)C)C)OC3C(C(OC(C3O)OCC=C(C)CCC=C(C)COC4C(C(C(C(O4)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)C)O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C(=CCCC(=CCO)C)C)OC3C(C(OC(C3O)OCC=C(C)CCC=C(C)COC4C(C(C(C(O4)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)C)O)C)O)O)O)O
InChI InChI=1S/C50H82O25/c1-21(15-17-51)12-10-14-24(4)45(64)72-44-43(75-48-37(60)35(58)30(53)25(5)69-48)33(56)28(8)70-50(44)74-42-32(55)26(6)67-46(39(42)62)65-18-16-22(2)11-9-13-23(3)20-66-47-40(63)41(31(54)27(7)68-47)73-49-38(61)36(59)34(57)29(19-52)71-49/h13-16,25-44,46-63H,9-12,17-20H2,1-8H3
InChI Key YVXOYXPJZAAIED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O25
Molecular Weight 1083.20 g/mol
Exact Mass 1082.51451810 g/mol
Topological Polar Surface Area (TPSA) 382.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -2.91
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[2-[8-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 8-hydroxy-2,6-dimethylocta-2,6-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6634 66.34%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8712 87.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior + 0.8352 83.52%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9337 93.37%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate - 0.6308 63.08%
CYP3A4 substrate + 0.6721 67.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.9089 90.89%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.8453 84.53%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.8657 86.57%
CYP2C8 inhibition + 0.5197 51.97%
CYP inhibitory promiscuity - 0.9284 92.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7249 72.49%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7450 74.50%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7798 77.98%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7322 73.22%
skin sensitisation - 0.9067 90.67%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7737 77.37%
Acute Oral Toxicity (c) III 0.6512 65.12%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding + 0.5789 57.89%
Thyroid receptor binding + 0.6145 61.45%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.6066 60.66%
PPAR gamma + 0.8196 81.96%
Honey bee toxicity - 0.6870 68.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9313 93.13%

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 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.74% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.34% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.13% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.01% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.89% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.64% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.17% 83.57%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.72% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 86.46% 92.50%
CHEMBL2581 P07339 Cathepsin D 86.00% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.12% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.59% 97.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.05% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.63% 91.19%

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.
Vangueria agrestis

Cross-Links

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PubChem 162952636
LOTUS LTS0129560
wikiData Q105366261