17-Oxo-3-benzoylbuxadine

Details

• Internal ID: 194b11e7-3a4a-45c3-abab-51954621e0ce
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: N-[(6S,8R,11R,12S,16S)-7,7,12,16-tetramethyl-15-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl]benzamide
• InChI: InChI=1S/C29H37NO2/c1-27(2)22-11-12-23-21(14-16-29(4)25(31)15-17-28(23,29)3)18-20(22)10-13-24(27)30-26(32)19-8-6-5-7-9-19/h5-10,14,22-24H,11-13,15-18H2,1-4H3,(H,30,32)/t22-,23-,24+,28+,29-/m1/s1
• InChI Key: KQLTVWLESJUBJG-RRPPJOPESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₇NO₂
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.282429423 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	-	0.5841	58.41%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5301	53.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	0.7286	72.86%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9694	96.94%
P-glycoprotein inhibitior	+	0.8148	81.48%
P-glycoprotein substrate	-	0.7016	70.16%
CYP3A4 substrate	+	0.6295	62.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.8095	80.95%
CYP2C9 inhibition	+	0.6066	60.66%
CYP2C19 inhibition	+	0.7799	77.99%
CYP2D6 inhibition	-	0.8335	83.35%
CYP1A2 inhibition	-	0.7108	71.08%
CYP2C8 inhibition	+	0.6359	63.59%
CYP inhibitory promiscuity	+	0.7959	79.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.4839	48.39%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9832	98.32%
Skin irritation	-	0.6912	69.12%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9204	92.04%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5448	54.48%
skin sensitisation	-	0.8121	81.21%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5152	51.52%
Acute Oral Toxicity (c)	III	0.6000	60.00%
Estrogen receptor binding	+	0.7402	74.02%
Androgen receptor binding	+	0.7001	70.01%
Thyroid receptor binding	+	0.6430	64.30%
Glucocorticoid receptor binding	+	0.7132	71.32%
Aromatase binding	+	0.7377	73.77%
PPAR gamma	+	0.6324	63.24%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.58%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	97.52%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.52%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	88.87%	89.23%
CHEMBL5028	O14672	ADAM10	87.64%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.57%	93.03%
CHEMBL2581	P07339	Cathepsin D	85.23%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.48%	81.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.06%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 49780884
• LOTUS: LTS0020124
• wikiData: Q105144607