(5-Hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl) acetate

Details

• Internal ID: 94f6ed80-84bc-4910-b579-908a5320d4b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (5-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl) acetate
• SMILES (Canonical): CC1=CC(CC(=CC(C(CC1)C(C)C)OC(=O)C)C)O
• SMILES (Isomeric): CC1=CC(CC(=CC(C(CC1)C(C)C)OC(=O)C)C)O
• InChI: InChI=1S/C17H28O3/c1-11(2)16-7-6-12(3)8-15(19)9-13(4)10-17(16)20-14(5)18/h8,10-11,15-17,19H,6-7,9H2,1-5H3
• InChI Key: TUFBSGOKIXSNFU-UHFFFAOYSA-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: 2.90
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.8856	88.56%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7931	79.31%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8895	88.95%
P-glycoprotein inhibitior	-	0.8252	82.52%
P-glycoprotein substrate	-	0.8422	84.22%
CYP3A4 substrate	+	0.5208	52.08%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	-	0.8481	84.81%
CYP2C19 inhibition	-	0.8171	81.71%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.7383	73.83%
CYP2C8 inhibition	-	0.9306	93.06%
CYP inhibitory promiscuity	-	0.9187	91.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8871	88.71%
Carcinogenicity (trinary)	Non-required	0.6569	65.69%
Eye corrosion	-	0.9627	96.27%
Eye irritation	-	0.7860	78.60%
Skin irritation	+	0.5759	57.59%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4683	46.83%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5661	56.61%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4819	48.19%
Acute Oral Toxicity (c)	III	0.6776	67.76%
Estrogen receptor binding	-	0.5517	55.17%
Androgen receptor binding	-	0.6186	61.86%
Thyroid receptor binding	-	0.5943	59.43%
Glucocorticoid receptor binding	-	0.6040	60.40%
Aromatase binding	-	0.8431	84.31%
PPAR gamma	-	0.8111	81.11%
Honey bee toxicity	-	0.8707	87.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7855	78.55%
Fish aquatic toxicity	+	0.9545	95.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.66%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.76%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.37%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.56%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.17%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.69%	97.09%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 162918499
• LOTUS: LTS0183086
• wikiData: Q105264702