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3-[14-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one

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 7c3c4241-0cbf-42b5-b853-0ab49b1cc5e5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[14-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)C)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)C)C)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI InChI=1S/C42H62O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h7,13,19,21-22,24-27,29-38,43,45-50H,5-6,8-12,14-18H2,1-4H3
InChI Key DVFXEUYOOYUTOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62O17
Molecular Weight 838.90 g/mol
Exact Mass 838.39870051 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.13
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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143212-60-6

2D Structure

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2D Structure of 3-[14-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7913 79.13%
Caco-2 - 0.8874 88.74%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7600 76.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9497 94.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8649 86.49%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.6966 69.66%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8875 88.75%
CYP3A4 inhibition - 0.9188 91.88%
CYP2C9 inhibition - 0.8145 81.45%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.6282 62.82%
CYP inhibitory promiscuity - 0.8866 88.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6355 63.55%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.6591 65.91%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7871 78.71%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5584 55.84%
Acute Oral Toxicity (c) I 0.6868 68.68%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7559 75.59%
Thyroid receptor binding - 0.5911 59.11%
Glucocorticoid receptor binding + 0.6791 67.91%
Aromatase binding + 0.6940 69.40%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.6076 60.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5234 52.34%
Fish aquatic toxicity + 0.9428 94.28%

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 99.19% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.01% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.77% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.93% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.58% 95.93%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.52% 94.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.24% 98.95%
CHEMBL1871 P10275 Androgen Receptor 90.18% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.76% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 86.61% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.08% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.48% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.80% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.91% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.05% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.63% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.19% 96.77%

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.
Nerium oleander

Cross-Links

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PubChem 74202869
LOTUS LTS0199097
wikiData Q104989992