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[7-Acetyloxy-6,9-dihydroxy-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 3846cbdb-4bf7-4ed9-913a-2960c93fa2ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [7-acetyloxy-6,9-dihydroxy-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(C(C2C(C1OC(=O)C(=CC)C)(O2)C)O)OC(=O)C(=CC)C)(C)OC(=O)C)O)C(=C)C
SMILES (Isomeric) CCC(C)C(=O)OC1C(CC(C(C(C(C2C(C1OC(=O)C(=CC)C)(O2)C)O)OC(=O)C(=CC)C)(C)OC(=O)C)O)C(=C)C
InChI InChI=1S/C32H48O11/c1-12-17(6)28(36)39-24-21(16(4)5)15-22(34)31(10,42-20(9)33)25(40-29(37)18(7)13-2)23(35)26-32(11,43-26)27(24)41-30(38)19(8)14-3/h13-14,17,21-27,34-35H,4,12,15H2,1-3,5-11H3
InChI Key ANMVDQONNPKRCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O11
Molecular Weight 608.70 g/mol
Exact Mass 608.31966234 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 11
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 [7-Acetyloxy-6,9-dihydroxy-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 + 0.9812 98.12%
Caco-2 - 0.7933 79.33%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4414 44.14%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9398 93.98%
P-glycoprotein inhibitior + 0.8029 80.29%
P-glycoprotein substrate - 0.5258 52.58%
CYP3A4 substrate + 0.6721 67.21%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8905 89.05%
CYP3A4 inhibition - 0.5362 53.62%
CYP2C9 inhibition - 0.8668 86.68%
CYP2C19 inhibition - 0.7784 77.84%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.8372 83.72%
CYP2C8 inhibition - 0.5695 56.95%
CYP inhibitory promiscuity - 0.9397 93.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Non-required 0.5754 57.54%
Eye corrosion - 0.9746 97.46%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.5725 57.25%
Skin corrosion - 0.9054 90.54%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5868 58.68%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6107 61.07%
skin sensitisation - 0.6176 61.76%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5827 58.27%
Acute Oral Toxicity (c) III 0.4861 48.61%
Estrogen receptor binding + 0.7439 74.39%
Androgen receptor binding + 0.6307 63.07%
Thyroid receptor binding + 0.5427 54.27%
Glucocorticoid receptor binding + 0.7226 72.26%
Aromatase binding + 0.6529 65.29%
PPAR gamma + 0.6868 68.68%
Honey bee toxicity - 0.6191 61.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6855 68.55%
Fish aquatic toxicity + 0.9551 95.51%

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 98.84% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.32% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.33% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.41% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 91.81% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.09% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 91.02% 98.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.04% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.44% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.97% 97.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.77% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.18% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.16% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.56% 95.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.50% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.83% 97.79%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.85% 82.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.72% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.40% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.29% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.79% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.51% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.44% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.98% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.82% 96.90%

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 163041909
LOTUS LTS0166667
wikiData Q104915279