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[(1R,2S,3E,5E,7S,10E,14S)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate

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 2cdcaef3-72b6-4f85-9f58-54931606407e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2S,3E,5E,7S,10E,14S)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34O4/c1-15(2)18-11-13-21(5,24)12-7-8-16(3)9-10-19-22(6,26-19)20(14-18)25-17(4)23/h8,11,13-15,19-20,24H,7,9-10,12H2,1-6H3/b13-11+,16-8+,18-14-/t19-,20-,21-,22+/m0/s1
InChI Key HVKLCFQGBOCFBB-NRBVOLBMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O4
Molecular Weight 362.50 g/mol
Exact Mass 362.24570956 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3E,5E,7S,10E,14S)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 + 0.8330 83.30%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6702 67.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9198 91.98%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7657 76.57%
P-glycoprotein inhibitior + 0.6744 67.44%
P-glycoprotein substrate - 0.6690 66.90%
CYP3A4 substrate + 0.6622 66.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.6951 69.51%
CYP2C9 inhibition - 0.6529 65.29%
CYP2C19 inhibition - 0.6492 64.92%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.4770 47.70%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.6258 62.58%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9260 92.60%
Skin irritation + 0.5097 50.97%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6697 66.97%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5143 51.43%
skin sensitisation - 0.6538 65.38%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5416 54.16%
Acute Oral Toxicity (c) III 0.4772 47.72%
Estrogen receptor binding + 0.7136 71.36%
Androgen receptor binding + 0.5258 52.58%
Thyroid receptor binding + 0.6900 69.00%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.5208 52.08%
PPAR gamma + 0.6724 67.24%
Honey bee toxicity - 0.8166 81.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6555 65.55%
Fish aquatic toxicity + 0.9583 95.83%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.98% 96.77%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.13% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.79% 94.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.01% 85.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.93% 83.10%
CHEMBL5028 O14672 ADAM10 84.69% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.51% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.06% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.22% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.74% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.06% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.89% 91.24%
CHEMBL4208 P20618 Proteasome component C5 80.35% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.31% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.29% 91.07%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.26% 94.97%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.15% 100.00%

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 162920373
LOTUS LTS0059875
wikiData Q105034312