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(E)-31-[6-[6-[6-[(3E,14E,16E)-17-chloro-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 3eede00e-2087-4633-bd38-169d9e1a12da
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (E)-31-[6-[6-[6-[(3E,14E,16E)-17-chloro-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=CCl)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/Cl)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C68H123ClO24/c1-40(22-18-30-48(75)60(85)58(83)41(2)31-33-50(77)57(82)43(4)36-46(73)27-20-25-44(71)23-19-24-45(72)26-21-28-47(74)39-70)56(81)52(79)37-55-64(89)65(90)66(91)67(92-55)51(78)34-32-42(3)59(84)63(88)54-38-53(80)62(87)68(93-54)61(86)49(76)29-16-14-12-10-8-6-5-7-9-11-13-15-17-35-69/h13,15-17,21,26,29,35,40-41,43-68,70-91H,3,5-12,14,18-20,22-25,27-28,30-34,36-39H2,1-2,4H3/b15-13+,26-21+,29-16+,35-17+
InChI Key RXBCYWZWCKIJBH-DBBKABBASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C68H123ClO24
Molecular Weight 1360.10 g/mol
Exact Mass 1358.8092825 g/mol
Topological Polar Surface Area (TPSA) 464.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.12
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,16E)-17-chloro-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 + 0.6900 69.00%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6603 66.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8219 82.19%
OATP1B3 inhibitior + 0.9126 91.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6067 60.67%
BSEP inhibitior + 0.8877 88.77%
P-glycoprotein inhibitior + 0.7340 73.40%
P-glycoprotein substrate + 0.7688 76.88%
CYP3A4 substrate + 0.7309 73.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8122 81.22%
CYP3A4 inhibition - 0.6971 69.71%
CYP2C9 inhibition - 0.8783 87.83%
CYP2C19 inhibition - 0.7692 76.92%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.8335 83.35%
CYP2C8 inhibition + 0.7590 75.90%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7167 71.67%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.6833 68.33%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.5322 53.22%
Human Ether-a-go-go-Related Gene inhibition + 0.7783 77.83%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.5803 58.03%
Acute Oral Toxicity (c) III 0.6422 64.22%
Estrogen receptor binding + 0.8157 81.57%
Androgen receptor binding + 0.6596 65.96%
Thyroid receptor binding + 0.5770 57.70%
Glucocorticoid receptor binding + 0.7108 71.08%
Aromatase binding + 0.5789 57.89%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.6555 65.55%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.9283 92.83%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.36% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 93.81% 92.38%
CHEMBL2581 P07339 Cathepsin D 93.76% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.31% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.29% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 92.23% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.97% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.83% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 91.70% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.50% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.76% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.71% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.95% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 88.52% 87.45%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 87.81% 87.16%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.32% 89.34%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.67% 94.55%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.40% 97.25%
CHEMBL206 P03372 Estrogen receptor alpha 86.39% 97.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.32% 92.88%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.62% 92.32%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.06% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.98% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.86% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.73% 82.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.71% 93.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.37% 95.71%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 84.15% 95.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.14% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.95% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.86% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.53% 92.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.34% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.51% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.74% 85.94%
CHEMBL2514 O95665 Neurotensin receptor 2 81.22% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.14% 91.49%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.13% 96.03%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.11% 85.83%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.10% 98.05%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.81% 95.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.47% 95.58%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.29% 97.36%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.02% 92.67%

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 46919394
LOTUS LTS0257132
wikiData Q105246894