Glaucalactone

Details

• Internal ID: 71c77089-4655-45f3-afdb-dc7ccfbc8a36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,4S,5S,8S,9R,10S,13S,14R,17R,18R,21S,22R)-8,21-dihydroxy-4,9,10,14,17-pentamethyl-20-methylidene-23-oxahexacyclo[12.10.0.01,18.04,13.05,10.017,22]tetracosan-24-one
• InChI: InChI=1S/C29H44O4/c1-16-15-21-27(5)11-13-28(6)20-9-10-25(3)17(2)18(30)7-8-19(25)26(20,4)12-14-29(21,28)24(32)33-23(27)22(16)31/h17-23,30-31H,1,7-15H2,2-6H3/t17-,18-,19+,20-,21+,22-,23-,25+,26-,27+,28+,29-/m0/s1
• InChI Key: WCRHKJYIDBGGKV-DVIAKVNHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₄
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.32395988 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL2035572

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9668	96.68%
Caco-2	-	0.5842	58.42%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7150	71.50%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.8768	87.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6821	68.21%
BSEP inhibitior	-	0.4737	47.37%
P-glycoprotein inhibitior	-	0.7173	71.73%
P-glycoprotein substrate	-	0.6294	62.94%
CYP3A4 substrate	+	0.6762	67.62%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7831	78.31%
CYP3A4 inhibition	-	0.6941	69.41%
CYP2C9 inhibition	-	0.9340	93.40%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.7419	74.19%
CYP2C8 inhibition	-	0.6504	65.04%
CYP inhibitory promiscuity	-	0.9663	96.63%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6742	67.42%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9221	92.21%
Skin irritation	+	0.6406	64.06%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5087	50.87%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5081	50.81%
skin sensitisation	-	0.7205	72.05%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7026	70.26%
Acute Oral Toxicity (c)	III	0.6476	64.76%
Estrogen receptor binding	+	0.6994	69.94%
Androgen receptor binding	+	0.7317	73.17%
Thyroid receptor binding	+	0.5306	53.06%
Glucocorticoid receptor binding	+	0.7241	72.41%
Aromatase binding	+	0.7258	72.58%
PPAR gamma	-	0.5319	53.19%
Honey bee toxicity	-	0.8189	81.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	96.99%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	94.80%	95.92%
CHEMBL2581	P07339	Cathepsin D	87.09%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	86.05%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.95%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.88%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.79%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.68%	92.94%
CHEMBL1871	P10275	Androgen Receptor	83.58%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.04%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.18%	93.04%
CHEMBL1951	P21397	Monoamine oxidase A	80.91%	91.49%

Plants that contains it

• Caloncoba glauca

Cross-Links

• PubChem: 57408885
• LOTUS: LTS0039061
• wikiData: Q105302034