4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

Details

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Internal ID 95fbd254-0c2a-4489-b8a0-b1ceefd06e19
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name 4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
SMILES (Canonical) CC1(CCCC2(C1CC(C(=C)C2CCC3=COC=C3)O)C)C
SMILES (Isomeric) CC1(CCCC2(C1CC(C(=C)C2CCC3=COC=C3)O)C)C
InChI InChI=1S/C20H30O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,16-18,21H,1,5-7,9-10,12H2,2-4H3
InChI Key ORNXHPOXIVQOKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 33.40 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 + 0.8006 80.06%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4300 43.00%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior - 0.3450 34.50%
OATP1B3 inhibitior + 0.8799 87.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6545 65.45%
P-glycoprotein inhibitior - 0.6684 66.84%
P-glycoprotein substrate - 0.7353 73.53%
CYP3A4 substrate + 0.6323 63.23%
CYP2C9 substrate - 0.6320 63.20%
CYP2D6 substrate + 0.3588 35.88%
CYP3A4 inhibition + 0.6616 66.16%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition + 0.5917 59.17%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.6066 60.66%
CYP2C8 inhibition + 0.6329 63.29%
CYP inhibitory promiscuity + 0.5716 57.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5695 56.95%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9360 93.60%
Skin irritation - 0.5694 56.94%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8200 82.00%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.5851 58.51%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8062 80.62%
Acute Oral Toxicity (c) III 0.7271 72.71%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding + 0.6168 61.68%
Thyroid receptor binding + 0.6512 65.12%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.6295 62.95%
PPAR gamma + 0.5793 57.93%
Honey bee toxicity - 0.8561 85.61%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5332 53.32%
Fish aquatic toxicity + 0.9940 99.40%

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 96.40% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.50% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.35% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 90.09% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.11% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.53% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.83% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.95% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.60% 97.79%

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.
Acritopappus morii

Cross-Links

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PubChem 74333098
LOTUS LTS0185260
wikiData Q105198063