Rhizonone

Details

• Internal ID: 5e61fbba-2d92-421d-9512-4519c65d89c7
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 9-methyl-15-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,10,12-tetraene-3,6-dione
• SMILES (Canonical): CC12CC3=C(C4C1C(=CC=C2)CO4)C(=O)C=CC3=O
• SMILES (Isomeric): CC12CC3=C(C4C1C(=CC=C2)CO4)C(=O)C=CC3=O
• InChI: InChI=1S/C16H14O3/c1-16-6-2-3-9-8-19-15(14(9)16)13-10(7-16)11(17)4-5-12(13)18/h2-6,14-15H,7-8H2,1H3
• InChI Key: FFYSUPXTAIBNCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5496	54.96%
Blood Brain Barrier	+	0.5678	56.78%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9469	94.69%
OATP1B3 inhibitior	+	0.9706	97.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5657	56.57%
P-glycoprotein inhibitior	-	0.9146	91.46%
P-glycoprotein substrate	-	0.7705	77.05%
CYP3A4 substrate	+	0.6035	60.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	-	0.9555	95.55%
CYP2C9 inhibition	-	0.5980	59.80%
CYP2C19 inhibition	-	0.6655	66.55%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	+	0.5078	50.78%
CYP2C8 inhibition	-	0.7873	78.73%
CYP inhibitory promiscuity	+	0.5459	54.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.4310	43.10%
Eye corrosion	-	0.9251	92.51%
Eye irritation	-	0.9481	94.81%
Skin irritation	-	0.6393	63.93%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5307	53.07%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.6186	61.86%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.8088	80.88%
Acute Oral Toxicity (c)	III	0.5565	55.65%
Estrogen receptor binding	+	0.6711	67.11%
Androgen receptor binding	+	0.6070	60.70%
Thyroid receptor binding	-	0.7812	78.12%
Glucocorticoid receptor binding	+	0.5857	58.57%
Aromatase binding	-	0.5448	54.48%
PPAR gamma	+	0.5663	56.63%
Honey bee toxicity	-	0.8487	84.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9722	97.22%

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	92.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.27%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.10%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.82%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.29%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	81.93%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.68%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.68%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.11%	97.09%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 10800930
• NPASS: NPC205840