6-(3-Hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol

Details

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Internal ID 7422a743-95f7-4154-891f-a74ad61c8288
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
SMILES (Canonical) CC12CCC(CC1C(CCC2O)(C)O)C(=C)CO
SMILES (Isomeric) CC12CCC(CC1C(CCC2O)(C)O)C(=C)CO
InChI InChI=1S/C15H26O3/c1-10(9-16)11-4-6-14(2)12(8-11)15(3,18)7-5-13(14)17/h11-13,16-18H,1,4-9H2,2-3H3
InChI Key ZRMNMPPGQVXDTN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O3
Molecular Weight 254.36 g/mol
Exact Mass 254.18819469 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.86
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(3-Hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 + 0.5262 52.62%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5670 56.70%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.9238 92.38%
OATP1B3 inhibitior + 0.9697 96.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5749 57.49%
BSEP inhibitior - 0.8885 88.85%
P-glycoprotein inhibitior - 0.9484 94.84%
P-glycoprotein substrate - 0.8341 83.41%
CYP3A4 substrate + 0.6428 64.28%
CYP2C9 substrate - 0.7574 75.74%
CYP2D6 substrate - 0.7625 76.25%
CYP3A4 inhibition + 0.5093 50.93%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.8477 84.77%
CYP2D6 inhibition - 0.9042 90.42%
CYP1A2 inhibition - 0.8540 85.40%
CYP2C8 inhibition - 0.7839 78.39%
CYP inhibitory promiscuity - 0.7641 76.41%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6626 66.26%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.5875 58.75%
Skin irritation - 0.6810 68.10%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.7407 74.07%
Human Ether-a-go-go-Related Gene inhibition - 0.5528 55.28%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6299 62.99%
skin sensitisation - 0.6905 69.05%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7137 71.37%
Acute Oral Toxicity (c) III 0.7326 73.26%
Estrogen receptor binding + 0.5898 58.98%
Androgen receptor binding - 0.5975 59.75%
Thyroid receptor binding + 0.5587 55.87%
Glucocorticoid receptor binding + 0.7495 74.95%
Aromatase binding + 0.5411 54.11%
PPAR gamma - 0.7372 73.72%
Honey bee toxicity - 0.8867 88.67%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9841 98.41%

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 96.51% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.34% 95.93%
CHEMBL4040 P28482 MAP kinase ERK2 94.01% 83.82%
CHEMBL206 P03372 Estrogen receptor alpha 93.63% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.70% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.71% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.54% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.17% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.05% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.00% 91.11%
CHEMBL204 P00734 Thrombin 88.26% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.83% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.89% 95.50%
CHEMBL242 Q92731 Estrogen receptor beta 83.48% 98.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 81.96% 98.10%
CHEMBL2996 Q05655 Protein kinase C delta 81.88% 97.79%
CHEMBL1871 P10275 Androgen Receptor 81.22% 96.43%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.07% 95.42%
CHEMBL238 Q01959 Dopamine transporter 80.37% 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.
Sambucus williamsii

Cross-Links

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PubChem 73066948
LOTUS LTS0022000
wikiData Q105382086