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[(1S,2R,5S,9S,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] formate

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 64c17d53-1556-422c-a1c3-f8b68b588d76
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,2R,5S,9S,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] formate
SMILES (Canonical) CC1CCC(C2(CCC(O2)(C=CC(CC(=O)C1)(C)O)C(C)C)C)OC=O
SMILES (Isomeric) C[C@H]1CC[C@H]([C@@]2(CC[C@@](O2)(C=C[C@@](CC(=O)C1)(C)O)C(C)C)C)OC=O
InChI InChI=1S/C21H34O5/c1-15(2)21-10-8-19(4,24)13-17(23)12-16(3)6-7-18(25-14-22)20(5,26-21)9-11-21/h8,10,14-16,18,24H,6-7,9,11-13H2,1-5H3/t16-,18+,19+,20-,21-/m0/s1
InChI Key KXWFDYNNCDYRQV-MYGYKHERSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H34O5
Molecular Weight 366.50 g/mol
Exact Mass 366.24062418 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,5S,9S,12S)-9-hydroxy-1,5,9-trimethyl-7-oxo-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadec-10-en-2-yl] formate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9693 96.93%
Caco-2 + 0.6233 62.33%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8859 88.59%
OATP1B3 inhibitior + 0.8738 87.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.4598 45.98%
P-glycoprotein inhibitior - 0.6478 64.78%
P-glycoprotein substrate - 0.6823 68.23%
CYP3A4 substrate + 0.6253 62.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.6751 67.51%
CYP2C9 inhibition - 0.8355 83.55%
CYP2C19 inhibition - 0.7671 76.71%
CYP2D6 inhibition - 0.9609 96.09%
CYP1A2 inhibition - 0.5511 55.11%
CYP2C8 inhibition - 0.6530 65.30%
CYP inhibitory promiscuity - 0.9762 97.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5928 59.28%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9363 93.63%
Skin irritation + 0.5996 59.96%
Skin corrosion - 0.8770 87.70%
Ames mutagenesis - 0.6895 68.95%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8115 81.15%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6930 69.30%
Acute Oral Toxicity (c) III 0.3381 33.81%
Estrogen receptor binding + 0.7547 75.47%
Androgen receptor binding - 0.5126 51.26%
Thyroid receptor binding + 0.6824 68.24%
Glucocorticoid receptor binding + 0.6890 68.90%
Aromatase binding + 0.6672 66.72%
PPAR gamma - 0.5740 57.40%
Honey bee toxicity - 0.7613 76.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9671 96.71%

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 95.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.06% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.52% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.29% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.51% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.41% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.74% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.65% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.24% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.73% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 86.00% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.88% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.76% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.72% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.63% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.19% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.11% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.42% 90.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.10% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.18% 100.00%

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 162907574
LOTUS LTS0097097
wikiData Q105147560