(1E,8S)-6-hydroxy-8-(2-hydroxypropan-2-yl)-5-methylidenecyclodecene-1-carbaldehyde

Details

• Internal ID: cb57606d-a2aa-425b-a444-b53d1b2b4cf1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1E,8S)-6-hydroxy-8-(2-hydroxypropan-2-yl)-5-methylidenecyclodecene-1-carbaldehyde
• SMILES (Canonical): CC(C)(C1CCC(=CCCC(=C)C(C1)O)C=O)O
• SMILES (Isomeric): CC(C)([C@H]1CC/C(=C\CCC(=C)C(C1)O)/C=O)O
• InChI: InChI=1S/C15H24O3/c1-11-5-4-6-12(10-16)7-8-13(9-14(11)17)15(2,3)18/h6,10,13-14,17-18H,1,4-5,7-9H2,2-3H3/b12-6+/t13-,14?/m0/s1
• InChI Key: SPWHPOOEWJVFFY-IOYOSXTHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6468	64.68%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8380	83.80%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5181	51.81%
BSEP inhibitior	-	0.7018	70.18%
P-glycoprotein inhibitior	-	0.9229	92.29%
P-glycoprotein substrate	-	0.8799	87.99%
CYP3A4 substrate	+	0.5215	52.15%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8476	84.76%
CYP3A4 inhibition	-	0.8353	83.53%
CYP2C9 inhibition	-	0.8643	86.43%
CYP2C19 inhibition	-	0.8430	84.30%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.8511	85.11%
CYP2C8 inhibition	-	0.6525	65.25%
CYP inhibitory promiscuity	-	0.9087	90.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6183	61.83%
Eye corrosion	-	0.9686	96.86%
Eye irritation	-	0.8095	80.95%
Skin irritation	-	0.5191	51.91%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4897	48.97%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.6494	64.94%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4817	48.17%
Acute Oral Toxicity (c)	III	0.7241	72.41%
Estrogen receptor binding	-	0.5691	56.91%
Androgen receptor binding	-	0.7542	75.42%
Thyroid receptor binding	-	0.5453	54.53%
Glucocorticoid receptor binding	+	0.6162	61.62%
Aromatase binding	-	0.5475	54.75%
PPAR gamma	+	0.5569	55.69%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9705	97.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.30%	91.49%
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.06%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.84%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.92%	89.00%
CHEMBL1977	P11473	Vitamin D receptor	81.17%	99.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.19%	95.89%

Plants that contains it

• Trichilia claussenii

Cross-Links

• PubChem: 163193641
• LOTUS: LTS0089471
• wikiData: Q105257630