(1R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]deca-3,8-diene

Details

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Internal ID a03b91b1-c842-442c-8f2d-2df29aca70cd
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
IUPAC Name (1R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]deca-3,8-diene
SMILES (Canonical) CC1CC=C(C12CCC(=CC2)C)C(=C)C
SMILES (Isomeric) C[C@@H]1CC=C([C@]12CCC(=CC2)C)C(=C)C
InChI InChI=1S/C15H22/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h6-7,13H,1,5,8-10H2,2-4H3/t13-,15-/m1/s1
InChI Key PYYGREQNNFBWTD-UKRRQHHQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22
Molecular Weight 202.33 g/mol
Exact Mass 202.172150702 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]deca-3,8-diene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 + 0.9284 92.84%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.8002 80.02%
OATP2B1 inhibitior - 0.8531 85.31%
OATP1B1 inhibitior + 0.9319 93.19%
OATP1B3 inhibitior + 0.8923 89.23%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7655 76.55%
P-glycoprotein inhibitior - 0.9671 96.71%
P-glycoprotein substrate - 0.8554 85.54%
CYP3A4 substrate + 0.5070 50.70%
CYP2C9 substrate - 0.8106 81.06%
CYP2D6 substrate - 0.7851 78.51%
CYP3A4 inhibition - 0.8453 84.53%
CYP2C9 inhibition - 0.8128 81.28%
CYP2C19 inhibition - 0.7747 77.47%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.8103 81.03%
CYP2C8 inhibition - 0.7926 79.26%
CYP inhibitory promiscuity - 0.7992 79.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Warning 0.5123 51.23%
Eye corrosion - 0.8186 81.86%
Eye irritation + 0.7422 74.22%
Skin irritation + 0.6416 64.16%
Skin corrosion - 0.9869 98.69%
Ames mutagenesis - 0.8164 81.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3923 39.23%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation + 0.8626 86.26%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.5906 59.06%
Acute Oral Toxicity (c) III 0.8589 85.89%
Estrogen receptor binding - 0.9791 97.91%
Androgen receptor binding - 0.6360 63.60%
Thyroid receptor binding - 0.7176 71.76%
Glucocorticoid receptor binding - 0.8366 83.66%
Aromatase binding - 0.8069 80.69%
PPAR gamma - 0.7256 72.56%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.80% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.83% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.19% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.86% 92.94%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.46% 86.00%
CHEMBL2581 P07339 Cathepsin D 80.30% 98.95%

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.
Calypogeia fissa

Cross-Links

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PubChem 15894373
LOTUS LTS0033431
wikiData Q105216875