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[16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-(2-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

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 5ea40259-6dee-4c0c-8d12-4629b7c48dfe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-(2-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CC(CC(C)C)O)C)OS(=O)(=O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)OC)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CC(CC(C)C)O)C)OS(=O)(=O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)OC)O)O
InChI InChI=1S/C60H96O30S/c1-24(2)17-27(63)18-59(9)49-32(82-26(4)62)19-58(8)29-11-12-35-56(5,6)36(14-15-57(35,7)28(29)13-16-60(49,58)55(73)89-59)84-53-47(39(68)34(23-80-53)90-91(74,75)76)88-54-48(87-50-40(69)37(66)30(64)21-78-50)41(70)44(25(3)81-54)85-51-42(71)45(31(65)22-79-51)86-52-43(72)46(77-10)38(67)33(20-61)83-52/h11,24-25,27-28,30-54,61,63-72H,12-23H2,1-10H3,(H,74,75,76)
InChI Key OVYVNQVEMFBVCF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H96O30S
Molecular Weight 1329.50 g/mol
Exact Mass 1328.57071281 g/mol
Topological Polar Surface Area (TPSA) 449.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.87
H-Bond Acceptor 29
H-Bond Donor 12
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-6-(2-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8668 86.68%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5616 56.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7887 78.87%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9450 94.50%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.7739 77.39%
CYP3A4 substrate + 0.7535 75.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.7630 76.30%
CYP2C9 inhibition - 0.7410 74.10%
CYP2C19 inhibition - 0.7127 71.27%
CYP2D6 inhibition - 0.8690 86.90%
CYP1A2 inhibition - 0.7416 74.16%
CYP2C8 inhibition + 0.7882 78.82%
CYP inhibitory promiscuity - 0.8973 89.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5274 52.74%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7505 75.05%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7191 71.91%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8445 84.45%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8082 80.82%
Acute Oral Toxicity (c) III 0.5789 57.89%
Estrogen receptor binding + 0.7390 73.90%
Androgen receptor binding + 0.7606 76.06%
Thyroid receptor binding + 0.6670 66.70%
Glucocorticoid receptor binding + 0.8127 81.27%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.8303 83.03%
Honey bee toxicity - 0.6068 60.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5038 50.38%
Fish aquatic toxicity + 0.9830 98.30%

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 98.86% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 94.38% 94.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 93.82% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.75% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.85% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.71% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.84% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.39% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.10% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.88% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.77% 95.93%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.74% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.94% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.79% 89.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.20% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.09% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.42% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.37% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.00% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 86.00% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.09% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 82.86% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.34% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.85% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.54% 95.71%
CHEMBL237 P41145 Kappa opioid receptor 81.37% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.91% 86.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.38% 97.56%
CHEMBL4581 P52732 Kinesin-like protein 1 80.23% 93.18%

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 163105444
LOTUS LTS0261439
wikiData Q105201694