[5-[2-(Furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

Details

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Internal ID 81e4c3a6-75a9-4cef-b331-abe16e084238
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
SMILES (Canonical) CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2CO)CO
SMILES (Isomeric) CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2CO)CO
InChI InChI=1S/C20H30O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h4,8,11,13,15,18,21-22H,3,5-7,9-10,12,14H2,1-2H3
InChI Key UPPCYNBPSSGVOI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 53.60 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[2-(Furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 + 0.7177 71.77%
Blood Brain Barrier + 0.6490 64.90%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4358 43.58%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.7202 72.02%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.5964 59.64%
BSEP inhibitior - 0.5093 50.93%
P-glycoprotein inhibitior - 0.8325 83.25%
P-glycoprotein substrate - 0.6355 63.55%
CYP3A4 substrate + 0.6260 62.60%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7001 70.01%
CYP3A4 inhibition + 0.6945 69.45%
CYP2C9 inhibition - 0.6835 68.35%
CYP2C19 inhibition - 0.5714 57.14%
CYP2D6 inhibition - 0.8250 82.50%
CYP1A2 inhibition - 0.6587 65.87%
CYP2C8 inhibition + 0.6162 61.62%
CYP inhibitory promiscuity + 0.6613 66.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5391 53.91%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9472 94.72%
Skin irritation - 0.8137 81.37%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.7111 71.11%
Human Ether-a-go-go-Related Gene inhibition + 0.6646 66.46%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7306 73.06%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5691 56.91%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6484 64.84%
Acute Oral Toxicity (c) III 0.5807 58.07%
Estrogen receptor binding + 0.8275 82.75%
Androgen receptor binding + 0.6320 63.20%
Thyroid receptor binding + 0.6317 63.17%
Glucocorticoid receptor binding + 0.7514 75.14%
Aromatase binding + 0.7033 70.33%
PPAR gamma + 0.5643 56.43%
Honey bee toxicity - 0.8814 88.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5368 53.68%
Fish aquatic toxicity + 0.9963 99.63%

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 98.18% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.68% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.69% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.47% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 88.69% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.56% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.01% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.62% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.97% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.49% 86.33%

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.
Baccharis kingii
Baccharis tola subsp. tola
Nidorella ivifolia

Cross-Links

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PubChem 14829085
LOTUS LTS0064738
wikiData Q105276925