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[4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 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 a1f1d2a1-246e-40cb-b01e-a316e4235c22
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H74O20/c1-6-8-14-17-24-18-15-12-10-9-11-13-16-19-27(46)60-38-35(61-40-34(53)31(50)28(47)21(3)54-40)23(5)56-43(39(38)59-26(45)7-2)63-37-33(52)30(49)25(20-44)58-42(37)62-36-32(51)29(48)22(4)55-41(36)57-24/h21-25,28-44,47-53H,6-20H2,1-5H3
InChI Key PVATZCKYGRERLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H74O20
Molecular Weight 911.00 g/mol
Exact Mass 910.47734475 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.34
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6807 68.07%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8196 81.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7892 78.92%
OATP1B3 inhibitior + 0.8390 83.90%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8711 87.11%
P-glycoprotein inhibitior + 0.6895 68.95%
P-glycoprotein substrate + 0.6184 61.84%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition - 0.6899 68.99%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.6133 61.33%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7568 75.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7078 70.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7187 71.87%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6717 67.17%
skin sensitisation - 0.9386 93.86%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9097 90.97%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.5242 52.42%
Thyroid receptor binding - 0.5973 59.73%
Glucocorticoid receptor binding + 0.5465 54.65%
Aromatase binding + 0.5571 55.71%
PPAR gamma + 0.6567 65.67%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5023 50.23%
Fish aquatic toxicity + 0.9302 93.02%

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 97.82% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.15% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.16% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 92.63% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.10% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.38% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.88% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.58% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.88% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.78% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.09% 90.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.62% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.51% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.64% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.52% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 85.10% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.08% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.84% 97.36%
CHEMBL2996 Q05655 Protein kinase C delta 81.29% 97.79%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.64% 95.83%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.03% 98.75%

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.
Ipomoea orizabensis

Cross-Links

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PubChem 74392115
LOTUS LTS0028872
wikiData Q105215370