(2,9-Dihydroxy-2-methyl-8-methylidene-5-propan-2-ylcyclodec-3-en-1-yl) acetate

Details

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Internal ID 953e98a1-3e85-470d-9ccf-e6efd59c81fd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (2,9-dihydroxy-2-methyl-8-methylidene-5-propan-2-ylcyclodec-3-en-1-yl) acetate
SMILES (Canonical) CC(C)C1CCC(=C)C(CC(C(C=C1)(C)O)OC(=O)C)O
SMILES (Isomeric) CC(C)C1CCC(=C)C(CC(C(C=C1)(C)O)OC(=O)C)O
InChI InChI=1S/C17H28O4/c1-11(2)14-7-6-12(3)15(19)10-16(21-13(4)18)17(5,20)9-8-14/h8-9,11,14-16,19-20H,3,6-7,10H2,1-2,4-5H3
InChI Key CQPIRPBIGZJHJS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O4
Molecular Weight 296.40 g/mol
Exact Mass 296.19875937 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.60
H-Bond Acceptor 4
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 (2,9-Dihydroxy-2-methyl-8-methylidene-5-propan-2-ylcyclodec-3-en-1-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 + 0.9790 97.90%
Caco-2 + 0.4880 48.80%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8126 81.26%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.9046 90.46%
OATP1B3 inhibitior + 0.8516 85.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior - 0.8142 81.42%
P-glycoprotein inhibitior - 0.8885 88.85%
P-glycoprotein substrate - 0.7681 76.81%
CYP3A4 substrate + 0.6185 61.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition - 0.8742 87.42%
CYP2C9 inhibition - 0.7345 73.45%
CYP2C19 inhibition - 0.6450 64.50%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.7070 70.70%
CYP2C8 inhibition - 0.7445 74.45%
CYP inhibitory promiscuity - 0.9575 95.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8871 88.71%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9468 94.68%
Skin irritation + 0.5149 51.49%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6771 67.71%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5307 53.07%
skin sensitisation - 0.5763 57.63%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5658 56.58%
Acute Oral Toxicity (c) III 0.3915 39.15%
Estrogen receptor binding + 0.6627 66.27%
Androgen receptor binding - 0.7274 72.74%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.8404 84.04%
Aromatase binding - 0.6322 63.22%
PPAR gamma + 0.5511 55.11%
Honey bee toxicity - 0.7679 76.79%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9816 98.16%

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 96.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.00% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.50% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.69% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 86.64% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.96% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.95% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.73% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.96% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.86% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.22% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.97% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.55% 93.56%
CHEMBL2581 P07339 Cathepsin D 80.94% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.00% 89.50%

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.
Senecio adenophyllus

Cross-Links

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PubChem 162957123
LOTUS LTS0216236
wikiData Q104968171