2-(8-Hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enal

Details

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Internal ID b6d55e5d-3927-4763-8631-3879df6336f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enal
SMILES (Canonical) CC12CCCC(C1CC(CC2)C(=C)C=O)(C)O
SMILES (Isomeric) CC12CCCC(C1CC(CC2)C(=C)C=O)(C)O
InChI InChI=1S/C15H24O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h10,12-13,17H,1,4-9H2,2-3H3
InChI Key FHPXJWFFZWENFZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(8-Hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7398 73.98%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6527 65.27%
OATP2B1 inhibitior - 0.8487 84.87%
OATP1B1 inhibitior + 0.9127 91.27%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6901 69.01%
BSEP inhibitior - 0.8867 88.67%
P-glycoprotein inhibitior - 0.9444 94.44%
P-glycoprotein substrate - 0.9204 92.04%
CYP3A4 substrate + 0.5864 58.64%
CYP2C9 substrate - 0.7722 77.22%
CYP2D6 substrate - 0.8200 82.00%
CYP3A4 inhibition - 0.6623 66.23%
CYP2C9 inhibition - 0.8415 84.15%
CYP2C19 inhibition - 0.6294 62.94%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.8370 83.70%
CYP2C8 inhibition - 0.7676 76.76%
CYP inhibitory promiscuity - 0.9222 92.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4969 49.69%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.7500 75.00%
Skin irritation + 0.5056 50.56%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5076 50.76%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6624 66.24%
skin sensitisation + 0.6566 65.66%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7980 79.80%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6118 61.18%
Acute Oral Toxicity (c) III 0.8257 82.57%
Estrogen receptor binding + 0.5730 57.30%
Androgen receptor binding - 0.6483 64.83%
Thyroid receptor binding - 0.5694 56.94%
Glucocorticoid receptor binding + 0.6853 68.53%
Aromatase binding - 0.5869 58.69%
PPAR gamma + 0.5678 56.78%
Honey bee toxicity - 0.8841 88.41%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9844 98.44%

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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.70% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.59% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.56% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.34% 95.69%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.55% 96.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.32% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.02% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.23% 93.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.77% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 81.11% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.73% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.42% 98.99%

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.
Gonospermum fruticosum
Linzia glabra

Cross-Links

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PubChem 75011710
LOTUS LTS0111166
wikiData Q104995387