(1R,5R,8R,9S)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-2-ene

Details

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Internal ID 4cfe2a1c-da9b-4b41-8139-622c1b4491f7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
IUPAC Name (1R,5R,8R,9S)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-2-ene
SMILES (Canonical) CC1CCC23C1CCC2(CC(=C3C)C)C
SMILES (Isomeric) C[C@H]1CC[C@@]23[C@@H]1CC[C@@]2(CC(=C3C)C)C
InChI InChI=1S/C15H24/c1-10-5-8-15-12(3)11(2)9-14(15,4)7-6-13(10)15/h10,13H,5-9H2,1-4H3/t10-,13+,14+,15+/m0/s1
InChI Key VIXZYZFZHINXMQ-CJYSPXJISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,5R,8R,9S)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-2-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.9448 94.48%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.7740 77.40%
OATP2B1 inhibitior - 0.8413 84.13%
OATP1B1 inhibitior + 0.9231 92.31%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8633 86.33%
P-glycoprotein inhibitior - 0.9079 90.79%
P-glycoprotein substrate - 0.8424 84.24%
CYP3A4 substrate + 0.5840 58.40%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7431 74.31%
CYP3A4 inhibition - 0.8716 87.16%
CYP2C9 inhibition - 0.8422 84.22%
CYP2C19 inhibition - 0.7954 79.54%
CYP2D6 inhibition - 0.9465 94.65%
CYP1A2 inhibition - 0.7452 74.52%
CYP2C8 inhibition - 0.8137 81.37%
CYP inhibitory promiscuity - 0.7159 71.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Warning 0.4505 45.05%
Eye corrosion - 0.9185 91.85%
Eye irritation + 0.7613 76.13%
Skin irritation + 0.5834 58.34%
Skin corrosion - 0.9751 97.51%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4403 44.03%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5818 58.18%
skin sensitisation + 0.8684 86.84%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7553 75.53%
Acute Oral Toxicity (c) III 0.6714 67.14%
Estrogen receptor binding - 0.9001 90.01%
Androgen receptor binding + 0.6759 67.59%
Thyroid receptor binding - 0.7495 74.95%
Glucocorticoid receptor binding - 0.9167 91.67%
Aromatase binding - 0.7646 76.46%
PPAR gamma - 0.8546 85.46%
Honey bee toxicity - 0.8679 86.79%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL1937 Q92769 Histone deacetylase 2 94.49% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.95% 97.25%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.53% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.79% 96.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.60% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.23% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.12% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.18% 93.99%
CHEMBL3920 Q04759 Protein kinase C theta 81.15% 97.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.01% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.36% 92.94%

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.
Helichrysum aureum
Silphium perfoliatum

Cross-Links

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PubChem 10910651
LOTUS LTS0191047
wikiData Q104396569