Ineleganene

Details

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Internal ID 3f22634a-93c8-4bf7-bd47-b73c6601f719
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane
SMILES (Canonical) CC(=C)CCC=C(C)C1CCC(C(C1)C(=C)C)(C)C=C
SMILES (Isomeric) CC(=C)CC/C=C(/C)\[C@H]1CC[C@]([C@H](C1)C(=C)C)(C)C=C
InChI InChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/b17-11-/t18-,19+,20-/m0/s1
InChI Key DAGCNSBIYQRVRH-XEHYYXMLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32
Molecular Weight 272.50 g/mol
Exact Mass 272.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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CHEMBL524286
(1R,2R,4S)-1-ethenyl-1-methyl-4-[(2Z)-6-methylhepta-2,6-dien-2-yl]-2-prop-1-en-2-ylcyclohexane

2D Structure

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2D Structure of Ineleganene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.6109 61.09%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6547 65.47%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.9032 90.32%
OATP1B3 inhibitior - 0.2397 23.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6557 65.57%
P-glycoprotein inhibitior - 0.8076 80.76%
P-glycoprotein substrate - 0.7164 71.64%
CYP3A4 substrate + 0.5990 59.90%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.7640 76.40%
CYP3A4 inhibition - 0.8292 82.92%
CYP2C9 inhibition - 0.8784 87.84%
CYP2C19 inhibition - 0.8578 85.78%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.8082 80.82%
CYP2C8 inhibition - 0.7449 74.49%
CYP inhibitory promiscuity - 0.6265 62.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Warning 0.5013 50.13%
Eye corrosion - 0.7670 76.70%
Eye irritation - 0.5985 59.85%
Skin irritation + 0.5393 53.93%
Skin corrosion - 0.9890 98.90%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7540 75.40%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation + 0.8874 88.74%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6696 66.96%
Nephrotoxicity + 0.4753 47.53%
Acute Oral Toxicity (c) III 0.8727 87.27%
Estrogen receptor binding - 0.7925 79.25%
Androgen receptor binding - 0.6259 62.59%
Thyroid receptor binding - 0.5695 56.95%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6450 64.50%
PPAR gamma + 0.6141 61.41%
Honey bee toxicity - 0.7219 72.19%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.45% 96.09%
CHEMBL233 P35372 Mu opioid receptor 88.54% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.46% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.70% 82.69%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.43% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.13% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.93% 97.31%
CHEMBL206 P03372 Estrogen receptor alpha 82.69% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 82.68% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 82.50% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.94% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.78% 95.89%
CHEMBL2039 P27338 Monoamine oxidase B 81.29% 92.51%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.21% 90.08%
CHEMBL237 P41145 Kappa opioid receptor 80.96% 98.10%

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.
Acer opalus
Alstroemeria paupercula
Petunia reitzii

Cross-Links

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PubChem 10754687
LOTUS LTS0151049
wikiData Q105210994