(4R,5E,7R)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one

Details

• Internal ID: ef78b064-ce59-4473-8884-a5188973ac03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (4R,5E,7R)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one
• SMILES (Canonical): CC1CCC(=O)C(=C)CCC(C=C1)C(C)(C)O
• SMILES (Isomeric): C[C@@H]\1CCC(=O)C(=C)CC[C@H](/C=C1)C(C)(C)O
• InChI: InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5+/t11-,13-/m0/s1
• InChI Key: RJCCYTWCDOEWGM-OBGXAZDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8405	84.05%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7572	75.72%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.8644	86.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.6723	67.23%
P-glycoprotein inhibitior	-	0.9075	90.75%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	-	0.5394	53.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8620	86.20%
CYP3A4 inhibition	-	0.7051	70.51%
CYP2C9 inhibition	-	0.7927	79.27%
CYP2C19 inhibition	-	0.7208	72.08%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.6482	64.82%
CYP2C8 inhibition	-	0.9326	93.26%
CYP inhibitory promiscuity	-	0.8971	89.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9551	95.51%
Eye irritation	-	0.6643	66.43%
Skin irritation	+	0.6612	66.12%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5677	56.77%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7533	75.33%
skin sensitisation	+	0.7257	72.57%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7216	72.16%
Acute Oral Toxicity (c)	III	0.7646	76.46%
Estrogen receptor binding	-	0.6608	66.08%
Androgen receptor binding	-	0.8194	81.94%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6061	60.61%
Aromatase binding	-	0.8463	84.63%
PPAR gamma	-	0.5950	59.50%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9852	98.52%

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	97.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.93%	93.04%
CHEMBL4040	P28482	MAP kinase ERK2	83.93%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.26%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.22%	92.94%

Plants that contains it

• Eucalyptus globulus

Cross-Links

• PubChem: 162961263
• LOTUS: LTS0017348
• wikiData: Q105237356