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[7-Acetyloxy-6-hydroxy-1,7-dimethyl-2,8-bis(2-methylbut-2-enoyloxy)-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecan-3-yl] 2-methylbutanoate

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 ab2045d8-f5d9-4e6f-af02-8c8723869de7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [7-acetyloxy-6-hydroxy-1,7-dimethyl-2,8-bis(2-methylbut-2-enoyloxy)-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecan-3-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(CC(C(C(CC2C(C1OC(=O)C(=CC)C)(O2)C)OC(=O)C(=CC)C)(C)OC(=O)C)O)C(=C)C
SMILES (Isomeric) CCC(C)C(=O)OC1C(CC(C(C(CC2C(C1OC(=O)C(=CC)C)(O2)C)OC(=O)C(=CC)C)(C)OC(=O)C)O)C(=C)C
InChI InChI=1S/C32H48O10/c1-12-18(6)28(35)38-24-16-25-32(11,42-25)27(40-30(37)20(8)14-3)26(39-29(36)19(7)13-2)22(17(4)5)15-23(34)31(24,10)41-21(9)33/h12,14,19,22-27,34H,4,13,15-16H2,1-3,5-11H3
InChI Key GGLLZIOOCOASQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O10
Molecular Weight 592.70 g/mol
Exact Mass 592.32474772 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7-Acetyloxy-6-hydroxy-1,7-dimethyl-2,8-bis(2-methylbut-2-enoyloxy)-4-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undecan-3-yl] 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9765 97.65%
Caco-2 - 0.7678 76.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4575 45.75%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9683 96.83%
P-glycoprotein inhibitior + 0.8177 81.77%
P-glycoprotein substrate - 0.5125 51.25%
CYP3A4 substrate + 0.6755 67.55%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition + 0.7126 71.26%
CYP2C9 inhibition - 0.8095 80.95%
CYP2C19 inhibition - 0.7007 70.07%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition - 0.7426 74.26%
CYP2C8 inhibition + 0.4571 45.71%
CYP inhibitory promiscuity - 0.9373 93.73%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.8976 89.76%
Skin irritation + 0.4895 48.95%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5278 52.78%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5857 58.57%
skin sensitisation - 0.6813 68.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7443 74.43%
Acute Oral Toxicity (c) III 0.4876 48.76%
Estrogen receptor binding + 0.7818 78.18%
Androgen receptor binding + 0.6379 63.79%
Thyroid receptor binding + 0.5592 55.92%
Glucocorticoid receptor binding + 0.7556 75.56%
Aromatase binding + 0.7000 70.00%
PPAR gamma + 0.6933 69.33%
Honey bee toxicity - 0.5980 59.80%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.9783 97.83%

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 99.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.36% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.06% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.63% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 94.35% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.62% 98.95%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.15% 97.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.91% 96.61%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.77% 82.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.70% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.10% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.88% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.80% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.02% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.12% 91.24%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 85.74% 92.26%
CHEMBL2996 Q05655 Protein kinase C delta 85.70% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.21% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.40% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.70% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.24% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.53% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.48% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.98% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.88% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.73% 97.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.63% 97.29%

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.
Kleinia fulgens

Cross-Links

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PubChem 162927810
LOTUS LTS0106744
wikiData Q105008174