Kuguacin K

Details

• Internal ID: 07961ac9-b4bb-4351-b7c0-38ab074cce34
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > 14-alpha-methylsteroids
• IUPAC Name: (2S)-2-[(1R,7S,9S,12S,15R,16R)-1-formyl-6,6,12,16-tetramethyl-5,10-dioxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]propanoic acid
• InChI: InChI=1S/C25H34O6/c1-13(20(29)30)14-8-9-23(5)18-17(28)19-25(31-19)15(6-7-16(27)21(25,2)3)24(18,12-26)11-10-22(14,23)4/h12-15,18-19H,6-11H2,1-5H3,(H,29,30)/t13-,14+,15?,18?,19+,22+,23-,24+,25+/m0/s1
• InChI Key: JPATUKPENSZMCZ-JYODVAKASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₆
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.23553880 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• (2S)-2-(formyl-tetramethyl-dioxo-[?]yl)propanoic acid
• 2-[(4aS,5aS,6bS,9R,9aR,11aR)-11a-Formyl-4,4,6b,9a-tetramethyl-3,6-dioxohexadecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-9-yl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9441	94.41%
Caco-2	-	0.5436	54.36%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6876	68.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8266	82.66%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5086	50.86%
P-glycoprotein inhibitior	-	0.5227	52.27%
P-glycoprotein substrate	-	0.7255	72.55%
CYP3A4 substrate	+	0.6536	65.36%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.7996	79.96%
CYP2C9 inhibition	-	0.7823	78.23%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.6155	61.55%
CYP2C8 inhibition	+	0.4504	45.04%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9391	93.91%
Skin irritation	+	0.4911	49.11%
Skin corrosion	-	0.8578	85.78%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3928	39.28%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	-	0.8180	81.80%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.4412	44.12%
Estrogen receptor binding	+	0.8216	82.16%
Androgen receptor binding	+	0.7388	73.88%
Thyroid receptor binding	+	0.6698	66.98%
Glucocorticoid receptor binding	+	0.8296	82.96%
Aromatase binding	+	0.7236	72.36%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9807	98.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.82%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.83%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.29%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.16%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.44%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.32%	96.09%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 49768547
• LOTUS: LTS0249415
• wikiData: Q105132631