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3-[4-[(2E,4E,6E,8E,10E,12E)-15-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenoyl]-5-hydroxy-1-methyl-3-oxo-2H-pyrrol-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 d41e384c-80eb-4442-ac6e-570b399c2041
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[4-[(2E,4E,6E,8E,10E,12E)-15-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenoyl]-5-hydroxy-1-methyl-3-oxo-2H-pyrrol-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(=O)C2=C(N(C(C2=O)CCC(=O)O)C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@H](O1)OC(C(C)C)C(C)/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C(=O)C2=C(N(C(C2=O)CCC(=O)O)C)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/h7-16,19,21,23-25,27,29,31,33,37,40,42H,17-18,20H2,1-6H3,(H,38,39)/b8-7+,11-9+,12-10+,15-13+,16-14+,22-19+/t23?,24-,25?,27+,29-,31-,33?/m1/s1
InChI Key HWUGZOTWTJWVJI-FBUPINBZSA-N
Popularity 0 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 5.90
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[(2E,4E,6E,8E,10E,12E)-15-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenoyl]-5-hydroxy-1-methyl-3-oxo-2H-pyrrol-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 - 0.5511 55.11%
Caco-2 - 0.8320 83.20%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6786 67.86%
OATP2B1 inhibitior + 0.5720 57.20%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9731 97.31%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate + 0.6088 60.88%
CYP3A4 substrate + 0.6750 67.50%
CYP2C9 substrate - 0.7937 79.37%
CYP2D6 substrate - 0.8902 89.02%
CYP3A4 inhibition - 0.8813 88.13%
CYP2C9 inhibition - 0.8056 80.56%
CYP2C19 inhibition - 0.8273 82.73%
CYP2D6 inhibition - 0.9187 91.87%
CYP1A2 inhibition - 0.8268 82.68%
CYP2C8 inhibition - 0.6390 63.90%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4984 49.84%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9350 93.50%
Skin irritation - 0.7653 76.53%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7745 77.45%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8613 86.13%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8146 81.46%
Acute Oral Toxicity (c) III 0.5964 59.64%
Estrogen receptor binding + 0.7268 72.68%
Androgen receptor binding + 0.5547 55.47%
Thyroid receptor binding + 0.5451 54.51%
Glucocorticoid receptor binding + 0.7149 71.49%
Aromatase binding + 0.5328 53.28%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.7734 77.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.5837 58.37%

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 99.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.06% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.12% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.45% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.32% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.95% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.02% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.26% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.08% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.13% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.22% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.42% 96.47%

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 6441389
LOTUS LTS0046996
wikiData Q105110598