Humulane

Details

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Internal ID f6b1ddf1-a92c-4e23-b8f7-e8345bb2e7e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1,1,4,8-tetramethylcycloundecane
SMILES (Canonical) CC1CCCC(CCC(CCC1)(C)C)C
SMILES (Isomeric) CC1CCCC(CCC(CCC1)(C)C)C
InChI InChI=1S/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3
InChI Key UTJJFHJHTZKQSW-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H30
Molecular Weight 210.40 g/mol
Exact Mass 210.234750957 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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1,1,4,8-tetramethylcycloundecane
430-19-3
CHEBI:36523
UTJJFHJHTZKQSW-UHFFFAOYSA-N
DTXSID801319151
Q27116870

2D Structure

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2D Structure of Humulane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.8558 85.58%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.7460 74.60%
OATP2B1 inhibitior - 0.8452 84.52%
OATP1B1 inhibitior + 0.9153 91.53%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8923 89.23%
P-glycoprotein inhibitior - 0.9499 94.99%
P-glycoprotein substrate - 0.9665 96.65%
CYP3A4 substrate - 0.5745 57.45%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition - 0.9556 95.56%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.9285 92.85%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.8658 86.58%
CYP2C8 inhibition - 0.9666 96.66%
CYP inhibitory promiscuity - 0.9321 93.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5446 54.46%
Eye corrosion + 0.8616 86.16%
Eye irritation + 0.9864 98.64%
Skin irritation + 0.6461 64.61%
Skin corrosion - 0.9679 96.79%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4336 43.36%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation + 0.8644 86.44%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity + 0.6608 66.08%
Nephrotoxicity + 0.6382 63.82%
Acute Oral Toxicity (c) IV 0.6375 63.75%
Estrogen receptor binding - 0.8680 86.80%
Androgen receptor binding - 0.8361 83.61%
Thyroid receptor binding - 0.6097 60.97%
Glucocorticoid receptor binding - 0.8985 89.85%
Aromatase binding - 0.7253 72.53%
PPAR gamma - 0.8870 88.70%
Honey bee toxicity - 0.8953 89.53%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9782 97.82%

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 96.59% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.73% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.40% 92.94%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.12% 86.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 83.57% 95.27%
CHEMBL237 P41145 Kappa opioid receptor 83.34% 98.10%
CHEMBL259 P32245 Melanocortin receptor 4 83.03% 95.38%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.96% 88.81%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.55% 91.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.58% 99.18%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.48% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL233 P35372 Mu opioid receptor 80.36% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.28% 82.69%

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.
Humulus lupulus
Rhododendron dauricum
Rhododendron mucronulatum

Cross-Links

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PubChem 5318100
NPASS NPC300138
LOTUS LTS0275925
wikiData Q27116870