Norketoagarofuran

Details

• Internal ID: c2bde4b6-41e7-4e17-8657-4de373531ba1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: (1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
• SMILES (Canonical): CC1(C2CCC3(CCCC(=O)C3(C2)O1)C)C
• SMILES (Isomeric): C[C@@]12CCCC(=O)[C@@]13C[C@@H](CC2)C(O3)(C)C
• InChI: InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13+,14+/m1/s1
• InChI Key: GZGANJGCMJYOEK-SWHYSGLUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Norketoagarofuran
• SCHEMBL3247239
• GZGANJGCMJYOEK-SWHYSGLUSA-N
• 5986-25-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9124	91.24%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5231	52.31%
OATP2B1 inhibitior	-	0.8364	83.64%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.9100	91.00%
P-glycoprotein substrate	-	0.9446	94.46%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.7753	77.53%
CYP3A4 inhibition	-	0.9304	93.04%
CYP2C9 inhibition	-	0.7979	79.79%
CYP2C19 inhibition	+	0.6734	67.34%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.7796	77.96%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.9331	93.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.5681	56.81%
Skin irritation	-	0.6527	65.27%
Skin corrosion	-	0.9141	91.41%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6288	62.88%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5484	54.84%
skin sensitisation	-	0.5432	54.32%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7511	75.11%
Acute Oral Toxicity (c)	III	0.7967	79.67%
Estrogen receptor binding	-	0.7799	77.99%
Androgen receptor binding	-	0.5551	55.51%
Thyroid receptor binding	-	0.7583	75.83%
Glucocorticoid receptor binding	-	0.7665	76.65%
Aromatase binding	-	0.5402	54.02%
PPAR gamma	-	0.8168	81.68%
Honey bee toxicity	-	0.8597	85.97%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9066	90.66%

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	89.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.46%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.96%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.82%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.63%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	81.37%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	81.02%	95.38%

Plants that contains it

• Aquilaria malaccensis

Cross-Links

• PubChem: 12431535
• NPASS: NPC234827