(1R,2R,6S,7S)-1,7-dimethyl-4-propan-2-ylidenetricyclo[5.3.0.02,6]decan-3-one

Details

Top
Internal ID 9c50b9fe-d9ee-49ac-a35b-31dd6a04a2ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1R,2R,6S,7S)-1,7-dimethyl-4-propan-2-ylidenetricyclo[5.3.0.02,6]decan-3-one
SMILES (Canonical) CC(=C1CC2C(C1=O)C3(C2(CCC3)C)C)C
SMILES (Isomeric) CC(=C1C[C@H]2[C@@H](C1=O)[C@@]3([C@]2(CCC3)C)C)C
InChI InChI=1S/C15H22O/c1-9(2)10-8-11-12(13(10)16)15(4)7-5-6-14(11,15)3/h11-12H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1
InChI Key DCYUAVNAQVATAZ-NZBPQXDJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22O
Molecular Weight 218.33 g/mol
Exact Mass 218.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.74
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2R,6S,7S)-1,7-dimethyl-4-propan-2-ylidenetricyclo[5.3.0.02,6]decan-3-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 + 0.8280 82.80%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4903 49.03%
OATP2B1 inhibitior - 0.8469 84.69%
OATP1B1 inhibitior + 0.9103 91.03%
OATP1B3 inhibitior + 0.8832 88.32%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8075 80.75%
P-glycoprotein inhibitior - 0.8770 87.70%
P-glycoprotein substrate - 0.9403 94.03%
CYP3A4 substrate + 0.5347 53.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.9060 90.60%
CYP2C9 inhibition - 0.7540 75.40%
CYP2C19 inhibition - 0.7165 71.65%
CYP2D6 inhibition - 0.9374 93.74%
CYP1A2 inhibition - 0.6194 61.94%
CYP2C8 inhibition - 0.9547 95.47%
CYP inhibitory promiscuity - 0.8252 82.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4727 47.27%
Eye corrosion - 0.9578 95.78%
Eye irritation + 0.8335 83.35%
Skin irritation + 0.6760 67.60%
Skin corrosion - 0.9604 96.04%
Ames mutagenesis - 0.7823 78.23%
Human Ether-a-go-go-Related Gene inhibition - 0.6136 61.36%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.6944 69.44%
skin sensitisation + 0.7933 79.33%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5945 59.45%
Acute Oral Toxicity (c) III 0.6308 63.08%
Estrogen receptor binding - 0.5090 50.90%
Androgen receptor binding + 0.5987 59.87%
Thyroid receptor binding - 0.6552 65.52%
Glucocorticoid receptor binding - 0.7457 74.57%
Aromatase binding - 0.6924 69.24%
PPAR gamma - 0.6214 62.14%
Honey bee toxicity - 0.9104 91.04%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9880 98.80%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.95% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.49% 85.30%
CHEMBL2581 P07339 Cathepsin D 90.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.83% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.37% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.02% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 85.32% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.00% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.28% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.62% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.33% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.10% 95.50%

Plants that contains it

Top
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.
Geranium macrorrhizum

Cross-Links

Top
PubChem 162929745
LOTUS LTS0049731
wikiData Q104976149