(7,8-Dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl) acetate

Details

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Internal ID 81b745ca-8eb4-4a86-875b-0942b175e576
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-yl) acetate
SMILES (Canonical) CC1=CC(CC(=C)C(C(C(CC1)C(C)C)O)O)OC(=O)C
SMILES (Isomeric) CC1=CC(CC(=C)C(C(C(CC1)C(C)C)O)O)OC(=O)C
InChI InChI=1S/C17H28O4/c1-10(2)15-7-6-11(3)8-14(21-13(5)18)9-12(4)16(19)17(15)20/h8,10,14-17,19-20H,4,6-7,9H2,1-3,5H3
InChI Key SNKIOBXXYUFHJB-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 2.00
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 (7,8-Dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-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 + 0.9632 96.32%
Caco-2 + 0.5760 57.60%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7968 79.68%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.9263 92.63%
OATP1B3 inhibitior + 0.8753 87.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.8441 84.41%
P-glycoprotein inhibitior - 0.8942 89.42%
P-glycoprotein substrate - 0.8277 82.77%
CYP3A4 substrate + 0.5658 56.58%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.8251 82.51%
CYP2C9 inhibition - 0.7799 77.99%
CYP2C19 inhibition - 0.7443 74.43%
CYP2D6 inhibition - 0.8884 88.84%
CYP1A2 inhibition - 0.6283 62.83%
CYP2C8 inhibition - 0.8883 88.83%
CYP inhibitory promiscuity - 0.9402 94.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Non-required 0.7013 70.13%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.8844 88.44%
Skin irritation - 0.6227 62.27%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7103 71.03%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.6012 60.12%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.5503 55.03%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5685 56.85%
Estrogen receptor binding - 0.6613 66.13%
Androgen receptor binding - 0.5754 57.54%
Thyroid receptor binding - 0.5826 58.26%
Glucocorticoid receptor binding + 0.5460 54.60%
Aromatase binding - 0.7881 78.81%
PPAR gamma - 0.6375 63.75%
Honey bee toxicity - 0.8497 84.97%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6855 68.55%
Fish aquatic toxicity + 0.9894 98.94%

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 95.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.18% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.38% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.14% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.66% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.33% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.09% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.04% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.41% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 81.38% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.40% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.39% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.13% 96.47%

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.
Santolina chamaecyparissus

Cross-Links

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PubChem 72801528
LOTUS LTS0027985
wikiData Q105256528