8-Acetoxyelemol

Details

• Internal ID: 1582b34c-d9b6-44f7-9f46-f00b0bbd8350
• 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-ylcyclohexyl] acetate
• SMILES (Canonical): CC(=C)C1CC(C(CC1(C)C=C)OC(=O)C)C(C)(C)O
• SMILES (Isomeric): CC(=C)[C@@H]1C[C@@H]([C@H](C[C@@]1(C)C=C)OC(=O)C)C(C)(C)O
• InChI: InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m0/s1
• InChI Key: OVOINWQJBHVFGP-QBYUYEEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Compound NP-025209
• AKOS040736827
• 41370-57-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6212	62.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8705	87.05%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9094	90.94%
P-glycoprotein inhibitior	-	0.8646	86.46%
P-glycoprotein substrate	-	0.7885	78.85%
CYP3A4 substrate	+	0.6306	63.06%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	-	0.6568	65.68%
CYP2C9 inhibition	-	0.6777	67.77%
CYP2C19 inhibition	-	0.6330	63.30%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.8032	80.32%
CYP2C8 inhibition	-	0.7935	79.35%
CYP inhibitory promiscuity	-	0.8818	88.18%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8122	81.22%
Carcinogenicity (trinary)	Non-required	0.4958	49.58%
Eye corrosion	-	0.9663	96.63%
Eye irritation	-	0.8047	80.47%
Skin irritation	+	0.5253	52.53%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5228	52.28%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6749	67.49%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6258	62.58%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6368	63.68%
Thyroid receptor binding	+	0.5135	51.35%
Glucocorticoid receptor binding	+	0.5671	56.71%
Aromatase binding	-	0.7459	74.59%
PPAR gamma	-	0.6448	64.48%
Honey bee toxicity	-	0.6278	62.78%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	96.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.47%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.44%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.31%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.30%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.87%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.69%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.29%	82.69%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.68%	94.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.31%	97.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.22%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.03%	92.94%

Plants that contains it

• Aglaia meridionalis
• Allium ursinum
• Ammi majus
• Arcangelisia gusanlung
• Artemisia schmidtiana
• Brickellia pendula
• Calycanthus chinensis
• 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 thurifera
• Lathyrus linifolius
• Leptospermum scoparium
• Lindera praecox
• 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: 14138886
• NPASS: NPC181474
• LOTUS: LTS0197491
• wikiData: Q105200894