Caryophylladienol

Details

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Internal ID 361a2aa5-abad-4669-b83f-f3254b675c07
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-4-ol
SMILES (Canonical) CC1(CC2C1CCC(=C)CC(CC2=C)O)C
SMILES (Isomeric) CC1(CC2C1CCC(=C)CC(CC2=C)O)C
InChI InChI=1S/C15H24O/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h12-14,16H,1-2,5-9H2,3-4H3
InChI Key ASLIKDGYUZGYOV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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ASLIKDGYUZGYOV-UHFFFAOYSA-N
Q67879797

2D Structure

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2D Structure of Caryophylladienol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 + 0.7842 78.42%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.6548 65.48%
OATP2B1 inhibitior - 0.8474 84.74%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9242 92.42%
P-glycoprotein inhibitior - 0.9159 91.59%
P-glycoprotein substrate - 0.8283 82.83%
CYP3A4 substrate + 0.5692 56.92%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate - 0.7040 70.40%
CYP3A4 inhibition - 0.7758 77.58%
CYP2C9 inhibition - 0.7327 73.27%
CYP2C19 inhibition - 0.6243 62.43%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.6074 60.74%
CYP2C8 inhibition - 0.8446 84.46%
CYP inhibitory promiscuity - 0.9171 91.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5788 57.88%
Eye corrosion - 0.9377 93.77%
Eye irritation + 0.7322 73.22%
Skin irritation + 0.6803 68.03%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4806 48.06%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5040 50.40%
skin sensitisation + 0.7312 73.12%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.5137 51.37%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5941 59.41%
Acute Oral Toxicity (c) III 0.8254 82.54%
Estrogen receptor binding - 0.6677 66.77%
Androgen receptor binding - 0.5423 54.23%
Thyroid receptor binding - 0.6918 69.18%
Glucocorticoid receptor binding + 0.5751 57.51%
Aromatase binding - 0.5709 57.09%
PPAR gamma - 0.7915 79.15%
Honey bee toxicity - 0.8740 87.40%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9488 94.88%

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 96.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.98% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.88% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.32% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.87% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.09% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 84.53% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.62% 97.25%
CHEMBL1871 P10275 Androgen Receptor 82.40% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 82.01% 95.38%
CHEMBL1977 P11473 Vitamin D receptor 81.99% 99.43%
CHEMBL237 P41145 Kappa opioid receptor 81.97% 98.10%
CHEMBL217 P14416 Dopamine D2 receptor 80.76% 95.62%
CHEMBL2581 P07339 Cathepsin D 80.51% 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.
Santolina chamaecyparissus
Santolina rosmarinifolia

Cross-Links

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PubChem 91747928
LOTUS LTS0123138
wikiData Q67879797