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[5-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate

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 8104ecac-7c33-4d65-8a94-671951d30323
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-[3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)O)OC6C(C(C(C(O6)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)O)O)OC6C(C(C(C(O6)C)O)O)O
InChI InChI=1S/C62H108O24/c1-10-12-14-15-16-17-20-23-28-32-41(64)81-56-55(86-58-47(70)44(67)42(65)34(5)74-58)52(84-59-48(71)46(69)50(36(7)76-59)82-57(73)33(3)4)38(9)78-62(56)83-51-37(8)77-61-54(49(51)72)80-40(63)31-27-24-21-18-19-22-26-30-39(29-25-13-11-2)79-60-53(85-61)45(68)43(66)35(6)75-60/h33-39,42-56,58-62,65-72H,10-32H2,1-9H3
InChI Key NVTXDHJKFFXEEO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H108O24
Molecular Weight 1237.50 g/mol
Exact Mass 1236.72305431 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 4.94
H-Bond Acceptor 24
H-Bond Donor 8
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5932 59.32%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7447 74.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8272 82.72%
OATP1B3 inhibitior + 0.8440 84.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.6698 66.98%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8928 89.28%
CYP3A4 inhibition - 0.7337 73.37%
CYP2C9 inhibition - 0.8899 88.99%
CYP2C19 inhibition - 0.8420 84.20%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.9158 91.58%
CYP2C8 inhibition + 0.6530 65.30%
CYP inhibitory promiscuity - 0.9772 97.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7506 75.06%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7336 73.36%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8785 87.85%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8616 86.16%
Acute Oral Toxicity (c) III 0.6861 68.61%
Estrogen receptor binding + 0.8288 82.88%
Androgen receptor binding + 0.5706 57.06%
Thyroid receptor binding + 0.5269 52.69%
Glucocorticoid receptor binding + 0.6923 69.23%
Aromatase binding + 0.5830 58.30%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7724 77.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6633 66.33%
Fish aquatic toxicity + 0.9654 96.54%

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 99.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 95.31% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.11% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.78% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.94% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.47% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.63% 97.36%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 91.34% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.18% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.06% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.92% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.09% 93.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.42% 96.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.53% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.26% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.48% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.81% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.71% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.71% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.63% 96.77%
CHEMBL1968 P07099 Epoxide hydrolase 1 85.43% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.71% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.63% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL299 P17252 Protein kinase C alpha 83.06% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.60% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.42% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.70% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.46% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.43% 91.81%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.40% 85.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.20% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.08% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.08% 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 pes-caprae

Cross-Links

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PubChem 75291689
LOTUS LTS0072303
wikiData Q105186411