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[(8R)-11-[(3,5-diacetyloxy-4-hydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

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 3c1979d6-59d8-4924-b432-09c94b4d2d8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(8R)-11-[(3,5-diacetyloxy-4-hydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILES (Canonical) CC1=CCC(C2C1CC(C3(C=CC(O3)(C(=C2)COC4C(C(C(CO4)OC(=O)C)O)OC(=O)C)O)C)OC(=O)C=CC5=CN(C=N5)C)C(C)C
SMILES (Isomeric) CC1=CC[C@@H](C2C1CC(C3(C=CC(O3)(C(=C2)COC4C(C(C(CO4)OC(=O)C)O)OC(=O)C)O)C)OC(=O)/C=C/C5=CN(C=N5)C)C(C)C
InChI InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(41)11-9-25-16-38(7)19-37-25)35(6)12-13-36(43,49-35)24(14-28(26)27)17-44-34-33(47-23(5)40)32(42)29(18-45-34)46-22(4)39/h8-9,11-14,16,19-20,26-30,32-34,42-43H,10,15,17-18H2,1-7H3/b11-9+,24-14?/t26-,27?,28?,29?,30?,32?,33?,34?,35?,36?/m1/s1
InChI Key HNKWFVHGKPZRLM-NJGGOGJXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O11
Molecular Weight 684.80 g/mol
Exact Mass 684.32581035 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8R)-11-[(3,5-diacetyloxy-4-hydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9191 91.91%
Caco-2 - 0.8495 84.95%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.3869 38.69%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.9009 90.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9693 96.93%
P-glycoprotein inhibitior + 0.7966 79.66%
P-glycoprotein substrate + 0.7435 74.35%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8819 88.19%
CYP3A4 inhibition - 0.8353 83.53%
CYP2C9 inhibition - 0.7727 77.27%
CYP2C19 inhibition - 0.7253 72.53%
CYP2D6 inhibition - 0.8605 86.05%
CYP1A2 inhibition - 0.6766 67.66%
CYP2C8 inhibition + 0.7551 75.51%
CYP inhibitory promiscuity - 0.6148 61.48%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4642 46.42%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9241 92.41%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6645 66.45%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5496 54.96%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8712 87.12%
Acute Oral Toxicity (c) III 0.6252 62.52%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.6879 68.79%
Thyroid receptor binding + 0.6241 62.41%
Glucocorticoid receptor binding + 0.7837 78.37%
Aromatase binding + 0.6384 63.84%
PPAR gamma + 0.7663 76.63%
Honey bee toxicity - 0.7035 70.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8857 88.57%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.18% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.73% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.16% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.62% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.13% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.70% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.26% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.20% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.31% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.00% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.63% 97.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.34% 93.10%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.50% 96.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.32% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.25% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.69% 96.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.77% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.45% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.05% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.99% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.65% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.87% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.67% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.52% 99.23%

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 163109380
LOTUS LTS0008935
wikiData Q105025458