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5-Hydroxy-3'-[5-hydroxy-1-(3-methylbut-2-enyl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-1'-methyl-1-(3-methylbut-2-enyl)-4'-(2-methylprop-2-enylidene)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexene]-2-one

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 a5e10a59-41fa-44f2-bb81-be0482c1a4c3
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name 5-hydroxy-3'-[5-hydroxy-1-(3-methylbut-2-enyl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-1'-methyl-1-(3-methylbut-2-enyl)-4'-(2-methylprop-2-enylidene)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexene]-2-one
SMILES (Canonical) CC1=CC(=C2CC(C3C(C2=O)(O3)CC=C(C)C)O)C(=CC(=C)C)C4(C1)CC(C5C(C4=O)(O5)CC=C(C)C)O
SMILES (Isomeric) CC1=CC(=C2CC(C3C(C2=O)(O3)CC=C(C)C)O)C(=CC(=C)C)C4(C1)CC(C5C(C4=O)(O5)CC=C(C)C)O
InChI InChI=1S/C32H40O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-25,27-28,33-34H,5,10-11,14-16H2,1-4,6-7H3
InChI Key LJTKUBXRWULZKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O6
Molecular Weight 520.70 g/mol
Exact Mass 520.28248899 g/mol
Topological Polar Surface Area (TPSA) 99.70 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Hydroxy-3'-[5-hydroxy-1-(3-methylbut-2-enyl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-1'-methyl-1-(3-methylbut-2-enyl)-4'-(2-methylprop-2-enylidene)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexene]-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 - 0.7330 73.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6059 60.59%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8917 89.17%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9056 90.56%
P-glycoprotein inhibitior + 0.7155 71.55%
P-glycoprotein substrate + 0.5210 52.10%
CYP3A4 substrate + 0.6377 63.77%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8330 83.30%
CYP3A4 inhibition - 0.6152 61.52%
CYP2C9 inhibition - 0.8104 81.04%
CYP2C19 inhibition - 0.7435 74.35%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8975 89.75%
CYP2C8 inhibition - 0.5697 56.97%
CYP inhibitory promiscuity - 0.8908 89.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5999 59.99%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.8792 87.92%
Skin irritation - 0.6233 62.33%
Skin corrosion - 0.9173 91.73%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5941 59.41%
Hepatotoxicity + 0.5771 57.71%
skin sensitisation - 0.6826 68.26%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6459 64.59%
Acute Oral Toxicity (c) I 0.3712 37.12%
Estrogen receptor binding + 0.7344 73.44%
Androgen receptor binding + 0.6973 69.73%
Thyroid receptor binding + 0.5688 56.88%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.6458 64.58%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9872 98.72%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.50% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.32% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.93% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.92% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.39% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.25% 89.34%
CHEMBL1951 P21397 Monoamine oxidase A 90.09% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.44% 97.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.35% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.84% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.72% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.46% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.40% 91.24%
CHEMBL221 P23219 Cyclooxygenase-1 84.60% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.35% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.77% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.00% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.35% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.27% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.70% 97.28%

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 75071369
LOTUS LTS0191755
wikiData Q104171016