(5-Hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl) acetate

Details

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Internal ID 94f6ed80-84bc-4910-b579-908a5320d4b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl) acetate
SMILES (Canonical) CC1=CC(CC(=CC(C(CC1)C(C)C)OC(=O)C)C)O
SMILES (Isomeric) CC1=CC(CC(=CC(C(CC1)C(C)C)OC(=O)C)C)O
InChI InChI=1S/C17H28O3/c1-11(2)16-7-6-12(3)8-15(19)9-13(4)10-17(16)20-14(5)18/h8,10-11,15-17,19H,6-7,9H2,1-5H3
InChI Key TUFBSGOKIXSNFU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O3
Molecular Weight 280.40 g/mol
Exact Mass 280.20384475 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 3
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 (5-Hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-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 + 0.9943 99.43%
Caco-2 + 0.8856 88.56%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7931 79.31%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9252 92.52%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.8895 88.95%
P-glycoprotein inhibitior - 0.8252 82.52%
P-glycoprotein substrate - 0.8422 84.22%
CYP3A4 substrate + 0.5208 52.08%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8858 88.58%
CYP2C9 inhibition - 0.8481 84.81%
CYP2C19 inhibition - 0.8171 81.71%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition - 0.7383 73.83%
CYP2C8 inhibition - 0.9306 93.06%
CYP inhibitory promiscuity - 0.9187 91.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8871 88.71%
Carcinogenicity (trinary) Non-required 0.6569 65.69%
Eye corrosion - 0.9627 96.27%
Eye irritation - 0.7860 78.60%
Skin irritation + 0.5759 57.59%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4683 46.83%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation + 0.5661 56.61%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4819 48.19%
Acute Oral Toxicity (c) III 0.6776 67.76%
Estrogen receptor binding - 0.5517 55.17%
Androgen receptor binding - 0.6186 61.86%
Thyroid receptor binding - 0.5943 59.43%
Glucocorticoid receptor binding - 0.6040 60.40%
Aromatase binding - 0.8431 84.31%
PPAR gamma - 0.8111 81.11%
Honey bee toxicity - 0.8707 87.07%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7855 78.55%
Fish aquatic toxicity + 0.9545 95.45%

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 96.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.66% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.62% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.37% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.56% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.17% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.69% 97.09%

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 162918499
LOTUS LTS0183086
wikiData Q105264702