8-Hydroxyelemol

Details

• Internal ID: fd33f142-a7b1-4375-896c-8f7572659128
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids
• IUPAC Name: (1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
• SMILES (Canonical): CC(=C)C1CC(C(CC1(C)C=C)O)C(C)(C)O
• SMILES (Isomeric): CC(=C)[C@@H]1C[C@@H]([C@H](C[C@@]1(C)C=C)O)C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-7-15(6)9-13(16)12(14(4,5)17)8-11(15)10(2)3/h7,11-13,16-17H,1-2,8-9H2,3-6H3/t11-,12-,13-,15+/m0/s1
• InChI Key: PREYUFUUILQIMJ-PWNZVWSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	-	0.6587	65.87%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4881	48.81%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9397	93.97%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8863	88.63%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.7575	75.75%
CYP3A4 substrate	+	0.5622	56.22%
CYP2C9 substrate	-	0.7613	76.13%
CYP2D6 substrate	-	0.7648	76.48%
CYP3A4 inhibition	-	0.6655	66.55%
CYP2C9 inhibition	-	0.7516	75.16%
CYP2C19 inhibition	-	0.6154	61.54%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	-	0.8206	82.06%
CYP2C8 inhibition	-	0.8720	87.20%
CYP inhibitory promiscuity	-	0.7483	74.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5835	58.35%
Eye corrosion	-	0.9574	95.74%
Eye irritation	-	0.7966	79.66%
Skin irritation	+	0.4921	49.21%
Skin corrosion	-	0.8905	89.05%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5267	52.67%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	+	0.6684	66.84%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6322	63.22%
Acute Oral Toxicity (c)	III	0.5924	59.24%
Estrogen receptor binding	-	0.7086	70.86%
Androgen receptor binding	-	0.6575	65.75%
Thyroid receptor binding	-	0.6456	64.56%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7513	75.13%
PPAR gamma	-	0.6939	69.39%
Honey bee toxicity	-	0.6706	67.06%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9703	97.03%

Targets

Proven Targets:

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	97.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.33%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	93.52%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.10%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.45%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.37%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.24%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.29%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	81.02%	97.79%
CHEMBL1902	P62942	FK506-binding protein 1A	80.93%	97.05%
CHEMBL2061	P19793	Retinoid X receptor alpha	80.56%	91.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%

Plants that contains it

• Aglaia meridionalis
• Allium ursinum
• Ammi majus
• Arcangelisia gusanlung
• Artemisia schmidtiana
• Brickellia pendula
• Calycanthus chinensis
• Chenopodium vulvaria
• Citrus deliciosa
• Cladanthus scariosus
• Cleidion brevipetiolatum
• Copaifera paupera
• Crotalaria spectabilis
• Endosamara racemosa
• Entandrophragma cylindricum
• Escallonia virgata
• Ficus maxima
• Gleichenia polypodioides
• Hesperocyparis nevadensis
• Jacobaea erratica
• Juniperus excelsa
• Juniperus thurifera
• Lathyrus linifolius
• Leptospermum scoparium
• Magnolia acuminata
• Onoclea struthiopteris
• Ophioglossum vulgatum
• Plectranthus amboinicus
• Plumbago europaea
• Reissantia indica
• Rhodanthe stricta
• Simmondsia chinensis
• Tabebuia rosea
• Tanacetum santolina
• Timonius kaniensis

Cross-Links

• PubChem: 14138884
• NPASS: NPC165780
• LOTUS: LTS0186726
• wikiData: Q105213643