(1E,5R,6E,8R,9R)-5,9-dihydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carbaldehyde

Details

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Internal ID 8957b38c-dd4d-4d7c-a850-f2383832d2d6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (1E,5R,6E,8R,9R)-5,9-dihydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carbaldehyde
SMILES (Canonical) CC(C)C1C=CC(CCC=C(CC1O)C=O)(C)O
SMILES (Isomeric) CC(C)[C@@H]1/C=C/[C@](CC/C=C(\C[C@H]1O)/C=O)(C)O
InChI InChI=1S/C15H24O3/c1-11(2)13-6-8-15(3,18)7-4-5-12(10-16)9-14(13)17/h5-6,8,10-11,13-14,17-18H,4,7,9H2,1-3H3/b8-6+,12-5+/t13-,14+,15+/m0/s1
InChI Key MRJPLQZXCJJMNP-CPQUPJPTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1E,5R,6E,8R,9R)-5,9-dihydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7278 72.78%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7846 78.46%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8896 88.96%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.7180 71.80%
P-glycoprotein inhibitior - 0.9540 95.40%
P-glycoprotein substrate - 0.7963 79.63%
CYP3A4 substrate + 0.5230 52.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.7289 72.89%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.9238 92.38%
CYP2D6 inhibition - 0.9440 94.40%
CYP1A2 inhibition - 0.8517 85.17%
CYP2C8 inhibition - 0.9343 93.43%
CYP inhibitory promiscuity - 0.9238 92.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8728 87.28%
Carcinogenicity (trinary) Non-required 0.5842 58.42%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.8725 87.25%
Skin irritation + 0.5810 58.10%
Skin corrosion - 0.9723 97.23%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7101 71.01%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5721 57.21%
skin sensitisation + 0.7068 70.68%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6140 61.40%
Acute Oral Toxicity (c) III 0.5698 56.98%
Estrogen receptor binding - 0.7913 79.13%
Androgen receptor binding - 0.8101 81.01%
Thyroid receptor binding + 0.5957 59.57%
Glucocorticoid receptor binding - 0.4676 46.76%
Aromatase binding - 0.8635 86.35%
PPAR gamma - 0.6548 65.48%
Honey bee toxicity - 0.8688 86.88%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9663 96.63%

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 96.86% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.82% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.76% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.75% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.75% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.75% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 86.81% 90.17%
CHEMBL4208 P20618 Proteasome component C5 86.44% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.57% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.11% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.41% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.69% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.76% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.60% 91.24%

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.
Pulicaria canariensis

Cross-Links

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PubChem 11345766
LOTUS LTS0066022
wikiData Q105170642