1,5,9,13,13-Pentamethyltetracyclo[7.5.1.04,15.012,15]pentadec-3-ene

Details

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Internal ID 00bb2770-fd75-4661-a330-0260b96410da
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name 1,5,9,13,13-pentamethyltetracyclo[7.5.1.04,15.012,15]pentadec-3-ene
SMILES (Canonical) CC1CCCC2(CCC3C24C1=CCC4(CC3(C)C)C)C
SMILES (Isomeric) CC1CCCC2(CCC3C24C1=CCC4(CC3(C)C)C)C
InChI InChI=1S/C20H32/c1-14-7-6-10-18(4)12-9-16-17(2,3)13-19(5)11-8-15(14)20(16,18)19/h8,14,16H,6-7,9-13H2,1-5H3
InChI Key TYDFDHZTDWVUJF-UHFFFAOYSA-N
Popularity 0 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 6.60
Atomic LogP (AlogP) 5.98
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 1,5,9,13,13-Pentamethyltetracyclo[7.5.1.04,15.012,15]pentadec-3-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 + 0.8877 88.77%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.6876 68.76%
OATP2B1 inhibitior - 0.8479 84.79%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9654 96.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8449 84.49%
P-glycoprotein inhibitior - 0.8355 83.55%
P-glycoprotein substrate - 0.8363 83.63%
CYP3A4 substrate + 0.5314 53.14%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7431 74.31%
CYP3A4 inhibition - 0.9363 93.63%
CYP2C9 inhibition - 0.7169 71.69%
CYP2C19 inhibition - 0.7191 71.91%
CYP2D6 inhibition - 0.9267 92.67%
CYP1A2 inhibition - 0.7463 74.63%
CYP2C8 inhibition - 0.7398 73.98%
CYP inhibitory promiscuity - 0.7805 78.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4667 46.67%
Eye corrosion - 0.9101 91.01%
Eye irritation + 0.5681 56.81%
Skin irritation + 0.5733 57.33%
Skin corrosion - 0.9686 96.86%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3764 37.64%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5391 53.91%
skin sensitisation + 0.8116 81.16%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5614 56.14%
Acute Oral Toxicity (c) III 0.8268 82.68%
Estrogen receptor binding - 0.6464 64.64%
Androgen receptor binding + 0.7247 72.47%
Thyroid receptor binding + 0.5539 55.39%
Glucocorticoid receptor binding - 0.6883 68.83%
Aromatase binding + 0.6786 67.86%
PPAR gamma - 0.7446 74.46%
Honey bee toxicity - 0.9169 91.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.23% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.86% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.57% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.08% 90.17%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.52% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.36% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.54% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL238 Q01959 Dopamine transporter 80.59% 95.88%

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.
Podocarpus cunninghamii

Cross-Links

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PubChem 13818582
LOTUS LTS0218654
wikiData Q105267262