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[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-15-ene-9-carboxylate

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 06e29f83-3a81-4b1c-bf0c-49452be0952d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-15-ene-9-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC8C(C7(C(=O)O8)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC8C(C7(C(=O)O8)CO)OC9C(C(C(C(O9)CO)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O
InChI InChI=1S/C52H80O24/c1-20-38(73-41-35(63)30(58)23(55)17-68-41)34(62)37(65)42(70-20)74-39-31(59)24(56)18-69-44(39)76-45(66)51-12-11-47(2,3)13-22(51)21-7-8-27-48(4)14-25-40(75-43-36(64)33(61)32(60)26(16-53)71-43)52(19-54,46(67)72-25)28(48)9-10-49(27,5)50(21,6)15-29(51)57/h7,20,22-44,53-65H,8-19H2,1-6H3
InChI Key OPWVFDSVASAJMA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80O24
Molecular Weight 1089.20 g/mol
Exact Mass 1088.50395341 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -3.27
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-15-ene-9-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8413 84.13%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8435 84.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3189 31.89%
OATP1B3 inhibitior + 0.8601 86.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9478 94.78%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.6085 60.85%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.8370 83.70%
CYP2C9 inhibition - 0.7584 75.84%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.8912 89.12%
CYP2C8 inhibition + 0.7208 72.08%
CYP inhibitory promiscuity - 0.9496 94.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5083 50.83%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.5306 53.06%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7748 77.48%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7550 75.50%
skin sensitisation - 0.9015 90.15%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6878 68.78%
Acute Oral Toxicity (c) III 0.6547 65.47%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.5852 58.52%
Glucocorticoid receptor binding + 0.7673 76.73%
Aromatase binding + 0.6171 61.71%
PPAR gamma + 0.8265 82.65%
Honey bee toxicity - 0.6593 65.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9726 97.26%

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 98.83% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.88% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.63% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.46% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.26% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.25% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.04% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.32% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.22% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.79% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.98% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.07% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.64% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.37% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.16% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.04% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.55% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.11% 92.50%
CHEMBL5028 O14672 ADAM10 81.92% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.55% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL2581 P07339 Cathepsin D 80.66% 98.95%

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.
Platycodon grandiflorus

Cross-Links

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PubChem 137796523
LOTUS LTS0033847
wikiData Q105196623