Cyafricanin A

Details

• Internal ID: e86531c3-4778-4edc-b81e-199d1a425791
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (2R,4aS,9aR)-2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
• InChI: InChI=1S/C20H30O3/c1-13(2)16(21)8-9-19(4)10-11-20(5)15(18(19)23)7-6-14(3)12-17(20)22/h12-13,15H,6-11H2,1-5H3/t15-,19-,20-/m0/s1
• InChI Key: QORCSYCSEDDCTG-YSSFQJQWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• (2R,4aS,9aR)-2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
• (2R,4aS,9aR)-2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo(7)annulene-1,5-dione
• RefChem:128992
• CHEBI:210660

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8408	84.08%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7469	74.69%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6293	62.93%
P-glycoprotein inhibitior	-	0.6424	64.24%
P-glycoprotein substrate	-	0.8032	80.32%
CYP3A4 substrate	+	0.5859	58.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8136	81.36%
CYP2C9 inhibition	-	0.8072	80.72%
CYP2C19 inhibition	-	0.8639	86.39%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.8316	83.16%
CYP2C8 inhibition	-	0.9031	90.31%
CYP inhibitory promiscuity	-	0.8485	84.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5859	58.59%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8701	87.01%
Skin irritation	+	0.5373	53.73%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4038	40.38%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5662	56.62%
skin sensitisation	+	0.7511	75.11%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6392	63.92%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8999	89.99%
Acute Oral Toxicity (c)	III	0.6004	60.04%
Estrogen receptor binding	+	0.5922	59.22%
Androgen receptor binding	+	0.6515	65.15%
Thyroid receptor binding	+	0.5960	59.60%
Glucocorticoid receptor binding	+	0.6638	66.38%
Aromatase binding	-	0.5289	52.89%
PPAR gamma	-	0.5701	57.01%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	97.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.66%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.21%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.17%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683341
• LOTUS: LTS0019952
• wikiData: Q105225074