Glaucopine A

Details

• Internal ID: b41a9cfb-8449-45f0-896f-034f20fedf60
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aS,5aR,6R,7R,10aR)-6-hydroxy-7-methoxy-3a,5a-dimethyl-4-oxo-1-propan-2-yl-3,5,6,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
• InChI: InChI=1S/C21H30O4/c1-12(2)14-8-9-20(3)16(23)10-21(4)15(17(14)20)7-6-13(11-22)18(25-5)19(21)24/h6,11-12,15,18-19,24H,7-10H2,1-5H3/t15-,18-,19+,20-,21-/m1/s1
• InChI Key: AKKRSUAQLBEBRV-CMWLGVBASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5651	56.51%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8473	84.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.8584	85.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6135	61.35%
BSEP inhibitior	-	0.7484	74.84%
P-glycoprotein inhibitior	-	0.6888	68.88%
P-glycoprotein substrate	-	0.7514	75.14%
CYP3A4 substrate	+	0.6348	63.48%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.8050	80.50%
CYP2C9 inhibition	-	0.5400	54.00%
CYP2C19 inhibition	-	0.6034	60.34%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8713	87.13%
CYP inhibitory promiscuity	-	0.9415	94.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9320	93.20%
Carcinogenicity (trinary)	Non-required	0.6118	61.18%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9623	96.23%
Skin irritation	+	0.5246	52.46%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7127	71.27%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	-	0.7796	77.96%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6385	63.85%
Acute Oral Toxicity (c)	III	0.3555	35.55%
Estrogen receptor binding	+	0.5954	59.54%
Androgen receptor binding	+	0.5968	59.68%
Thyroid receptor binding	+	0.6552	65.52%
Glucocorticoid receptor binding	+	0.7408	74.08%
Aromatase binding	-	0.5844	58.44%
PPAR gamma	+	0.5182	51.82%
Honey bee toxicity	-	0.6399	63.99%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	96.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.21%	94.75%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.16%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.96%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.75%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.53%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.00%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586606
• LOTUS: LTS0255954
• wikiData: Q77510123