alpha-Eudesmol

Details

Top
Internal ID e33f63bc-c613-4c85-80fe-cdf9e46beb2e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol
SMILES (Canonical) CC1=CCCC2(C1CC(CC2)C(C)(C)O)C
SMILES (Isomeric) CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C
InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1
InChI Key FCSRUSQUAVXUKK-VNHYZAJKSA-N
Popularity 19 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H26O
Molecular Weight 222.37 g/mol
Exact Mass 222.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
473-16-5
eudesm-3-en-11-ol
SZ9QGL7BOX
UNII-SZ9QGL7BOX
CHEBI:10278
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-.alpha.,.alpha.,4a,8-tetramethyl-, (2R,4aR,8aR)-
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aR,8aR)-
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol
2-((2R,4AR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)propan-2-ol
2-[(2R,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of alpha-Eudesmol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.8084 80.84%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4513 45.13%
OATP2B1 inhibitior - 0.8457 84.57%
OATP1B1 inhibitior + 0.9391 93.91%
OATP1B3 inhibitior + 0.8318 83.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7030 70.30%
P-glycoprotein inhibitior - 0.9474 94.74%
P-glycoprotein substrate - 0.8773 87.73%
CYP3A4 substrate + 0.5334 53.34%
CYP2C9 substrate + 0.5024 50.24%
CYP2D6 substrate - 0.7533 75.33%
CYP3A4 inhibition - 0.8252 82.52%
CYP2C9 inhibition + 0.5834 58.34%
CYP2C19 inhibition + 0.6144 61.44%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.7987 79.87%
CYP2C8 inhibition - 0.5715 57.15%
CYP inhibitory promiscuity - 0.6206 62.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9692 96.92%
Eye irritation - 0.7208 72.08%
Skin irritation + 0.5138 51.38%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5738 57.38%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5588 55.88%
skin sensitisation + 0.8232 82.32%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6133 61.33%
Acute Oral Toxicity (c) III 0.5137 51.37%
Estrogen receptor binding - 0.8369 83.69%
Androgen receptor binding - 0.7890 78.90%
Thyroid receptor binding - 0.6649 66.49%
Glucocorticoid receptor binding - 0.5808 58.08%
Aromatase binding - 0.8704 87.04%
PPAR gamma - 0.7725 77.25%
Honey bee toxicity - 0.8856 88.56%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9936 99.36%

Targets

Top

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 99.08% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL1871 P10275 Androgen Receptor 90.14% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.67% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.14% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.99% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 84.11% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.10% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.59% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.52% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.16% 95.56%

Plants that contains it

Top
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.
Abies firma
Abies sibirica
Alpinia flabellata
Amyris balsamifera
Amyris elemifera
Angelica japonica
Annona reticulata
Atractylodes lancea
Baccharis aliena
Baccharis truncata
Balsamorhiza sagittata
Benincasa hispida
Breonia chinensis
Bupleurum gibraltaricum
Callitris columellaris
Campylotropis hirtella
Centaurea benedicta
Ceropegia dichotoma
Chamaecyparis formosensis
Chamaecyparis lawsoniana
Chloranthus fortunei
Chuquiraga erinacea
Cistus creticus
Cleistopholis patens
Cordia trichotoma
Corymbia maculata
Crinum moorei
Crotalaria candicans
Cryptomeria japonica
Cuphea hyssopifolia
Cylindrolobus mucronatus
Cymbopogon schoenanthus
Dendrobium loddigesii
Distephanus angulifolius
Dolichorrhiza persica
Eremophila dalyana
Eucalyptus amplifolia
Eucalyptus angulosa
Eucalyptus apodophylla
Eucalyptus brassiana
Eucalyptus campanulata
Eucalyptus delegatensis
Eucalyptus globulus
Eucalyptus leucoxylon
Eucalyptus nova-anglica
Eucalyptus oblonga
Eucalyptus pulverulenta
Eucalyptus triflora
Euphorbia palustris
Euphorbia pithyusa
Farfugium japonicum
Flourensia cernua
Fokienia hodginsii
Fouquieria diguetii
Fritillaria monantha
Glycosmis macrophylla
Gypsophila perfoliata
Hamamelis virginiana
Hedycarya angustifolia
Helichrysum bracteiferum
Hexalobus crispiflorus
Holarrhena floribunda
Humulus lupulus
Hypericum polyanthemum
Illicium simonsii
Iphiona scabra
Juniperus comitana
Juniperus drupacea
Juniperus monticola
Lathyrus latifolius
Laurus nobilis
Lepechinia chamaedryoides
Leplaea cedrata
Leptospermum scoparium
Lophostemon confertus
Magnolia obovata
Magnolia officinalis var. biloba
Mentha × gentilis
Mentha aquatica
Monocyclanthus vignei
Olearia phlogopappa
Ononis spinosa
Ononis viscosa
Orbivestus karaguensis
Origanum vulgare
Osbornia octodonta
Paragynoxys meridana
Pedicularis rex
Pegolettia oxyodonta
Pelargonium quercifolium
Pentaclethra macrophylla
Periploca sepium
Persicaria minor
Pinalia japonica
Pinus edulis
Piper lhotzkyanum
Plectranthus hereroensis
Porella perrottetiana
Posidonia oceanica
Psiadia altissima
Psidium guajava
Psidium salutare
Pterocarpus erinaceus
Pterocarpus santalinus
Pterocaulon virgatum
Pyrus bourgaeana
Rhodiola semenovii
Rhododendron edgeworthii
Rhododendron mucronulatum
Salvia absconditiflora
Salvia broussonetii
Salvia caespitosa
Salvia cinnabarina
Salvia sclarea
Salvia sessei
Sandoricum koetjape
Schinus molle
Sedum sarmentosum
Solanum melongena
Sonneratia caseolaris
Sorbus torminalis
Stephania zippeliana
Suaeda maritima
Thuja occidentalis
Thymus camphoratus
Thymus funkii
Triunia erythrocarpa
Veronica polita

Cross-Links

Top
PubChem 92762
NPASS NPC190036
LOTUS LTS0222498
wikiData Q27108609