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(E)-31-[6-[6-[6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol

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 d73bbfbd-5765-4522-9428-f5bdbc7d21e9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (E)-31-[6-[6-[6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol
SMILES (Canonical) CC(CCCC(C(C(C(C)CCC(C(C(C)CC(CCCC(CCCC(C=CCC(CO)O)O)O)O)O)O)O)O)O)C(C(CC1C(C(C(C(O1)C(CCC(=C)C(C(C2CC(C(C(O2)C(C(C=CCCCCCCCCCC=CC=C)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC(CCCC(C(C(C(C)CCC(C(C(C)CC(CCCC(CCCC(/C=C/CC(CO)O)O)O)O)O)O)O)O)O)C(C(CC1C(C(C(C(O1)C(CCC(=C)C(C(C2CC(C(C(O2)C(C(/C=C/CCCCCCCCC/C=C/C=C)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C68H124O24/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-30-49(75)61(85)68-62(86)53(79)38-54(92-68)63(87)59(83)42(4)33-35-51(77)67-66(90)65(89)64(88)55(91-67)37-52(78)56(80)40(2)23-19-31-48(74)60(84)58(82)41(3)32-34-50(76)57(81)43(5)36-46(72)28-21-26-44(70)24-20-25-45(71)27-22-29-47(73)39-69/h6-8,18,22,27,30,40-41,43-90H,1,4,9-17,19-21,23-26,28-29,31-39H2,2-3,5H3/b8-7+,27-22+,30-18+
InChI Key GYPJDXBMGANEHW-DTUMZGMKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C68H124O24
Molecular Weight 1325.70 g/mol
Exact Mass 1324.84825482 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 24
H-Bond Donor 22
Rotatable Bonds 51

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-31-[6-[6-[6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4706 47.06%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6775 67.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6817 68.17%
BSEP inhibitior + 0.8487 84.87%
P-glycoprotein inhibitior + 0.7313 73.13%
P-glycoprotein substrate + 0.7623 76.23%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8046 80.46%
CYP3A4 inhibition - 0.6855 68.55%
CYP2C9 inhibition - 0.9016 90.16%
CYP2C19 inhibition - 0.8085 80.85%
CYP2D6 inhibition - 0.9098 90.98%
CYP1A2 inhibition - 0.8648 86.48%
CYP2C8 inhibition + 0.7344 73.44%
CYP inhibitory promiscuity - 0.9618 96.18%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7435 74.35%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.6671 66.71%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5415 54.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7993 79.93%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6327 63.27%
Acute Oral Toxicity (c) III 0.6918 69.18%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.6501 65.01%
Thyroid receptor binding + 0.5834 58.34%
Glucocorticoid receptor binding + 0.6965 69.65%
Aromatase binding + 0.5679 56.79%
PPAR gamma + 0.7739 77.39%
Honey bee toxicity - 0.6399 63.99%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.8964 89.64%

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 98.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 97.33% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.79% 97.29%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.76% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.90% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 91.45% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.18% 93.56%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 91.16% 92.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.15% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 89.93% 87.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.90% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.92% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.48% 95.83%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 88.22% 82.05%
CHEMBL221 P23219 Cyclooxygenase-1 87.73% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.25% 95.17%
CHEMBL206 P03372 Estrogen receptor alpha 85.71% 97.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.63% 98.05%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.62% 93.10%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 85.38% 85.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.20% 90.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.19% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.96% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.68% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.64% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.24% 82.50%
CHEMBL2514 O95665 Neurotensin receptor 2 84.02% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.02% 92.32%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.39% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 83.32% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.23% 89.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.22% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.91% 90.71%
CHEMBL242 Q92731 Estrogen receptor beta 82.10% 98.35%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.55% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.85% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.72% 97.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.24% 97.25%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.14% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 46919393
LOTUS LTS0263028
wikiData Q105024012