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3-[4-[15-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid

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 cf5426f0-a809-45eb-ab0a-7423090656b8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[4-[15-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid
SMILES (Canonical) CC1C(C(CC(O1)OC(C(C)C)C(C)C=C(C)C=CC=CC=CC=CC=CC(=C2C(=O)C(N(C2=O)C)CCC(=O)O)O)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC(C(C)C)C(C)C=C(C)C=CC=CC=CC=CC=CC(=C2C(=O)C(N(C2=O)C)CCC(=O)O)O)O)O
InChI InChI=1S/C34H47NO9/c1-21(2)33(44-29-20-27(37)31(40)24(5)43-29)23(4)19-22(3)15-13-11-9-7-8-10-12-14-16-26(36)30-32(41)25(17-18-28(38)39)35(6)34(30)42/h7-16,19,21,23-25,27,29,31,33,36-37,40H,17-18,20H2,1-6H3,(H,38,39)
InChI Key UZDYIIINJYOXLQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H47NO9
Molecular Weight 613.70 g/mol
Exact Mass 613.32508208 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[15-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6179 61.79%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9637 96.37%
P-glycoprotein inhibitior + 0.7364 73.64%
P-glycoprotein substrate + 0.5740 57.40%
CYP3A4 substrate + 0.6713 67.13%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.9180 91.80%
CYP2C9 inhibition - 0.8623 86.23%
CYP2C19 inhibition - 0.8724 87.24%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition - 0.6624 66.24%
CYP inhibitory promiscuity - 0.9635 96.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5239 52.39%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9318 93.18%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7689 76.89%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8868 88.68%
Acute Oral Toxicity (c) III 0.6061 60.61%
Estrogen receptor binding + 0.7368 73.68%
Androgen receptor binding + 0.6271 62.71%
Thyroid receptor binding + 0.5609 56.09%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding - 0.4858 48.58%
PPAR gamma + 0.7487 74.87%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.6684 66.84%

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 98.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.52% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.47% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.03% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.35% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.96% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 86.91% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.06% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.52% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.52% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.32% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.22% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.08% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.00% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.45% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 80.62% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.04% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 54719011
LOTUS LTS0248995
wikiData Q104199106