Rhodomyrtoxin C

Details

• Internal ID: 5dfce43a-702e-49d7-9c91-22e85988e239
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(3-methylbutanoyl)dibenzofuran-2-yl]butan-1-one
• SMILES (Canonical): CCC(C)C(=O)C1=C(C2=C(C(=C1O)C)OC3=C2C(=C(C(=C3C)O)C(=O)CC(C)C)O)O
• SMILES (Isomeric): CC[C@H](C)C(=O)C1=C(C2=C(C(=C1O)C)OC3=C2C(=C(C(=C3C)O)C(=O)CC(C)C)O)O
• InChI: InChI=1S/C24H28O7/c1-7-10(4)18(26)17-20(28)12(6)24-16(22(17)30)15-21(29)14(13(25)8-9(2)3)19(27)11(5)23(15)31-24/h9-10,27-30H,7-8H2,1-6H3/t10-/m0/s1
• InChI Key: FGVMIJJCBXNQHY-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₇
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.18350323 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.48
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• CHEMBL2146935

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	-	0.5931	59.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7242	72.42%
OATP2B1 inhibitior	-	0.5671	56.71%
OATP1B1 inhibitior	-	0.7949	79.49%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7170	71.70%
P-glycoprotein inhibitior	-	0.6697	66.97%
P-glycoprotein substrate	-	0.7301	73.01%
CYP3A4 substrate	-	0.5244	52.44%
CYP2C9 substrate	+	0.6351	63.51%
CYP2D6 substrate	-	0.8197	81.97%
CYP3A4 inhibition	-	0.7424	74.24%
CYP2C9 inhibition	+	0.7924	79.24%
CYP2C19 inhibition	+	0.5853	58.53%
CYP2D6 inhibition	-	0.7929	79.29%
CYP1A2 inhibition	+	0.8198	81.98%
CYP2C8 inhibition	-	0.7881	78.81%
CYP inhibitory promiscuity	+	0.7386	73.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5365	53.65%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.7033	70.33%
Skin irritation	-	0.7939	79.39%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6175	61.75%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7889	78.89%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8193	81.93%
Acute Oral Toxicity (c)	III	0.3830	38.30%
Estrogen receptor binding	+	0.6381	63.81%
Androgen receptor binding	+	0.5865	58.65%
Thyroid receptor binding	-	0.5365	53.65%
Glucocorticoid receptor binding	+	0.7150	71.50%
Aromatase binding	-	0.5126	51.26%
PPAR gamma	+	0.7587	75.87%
Honey bee toxicity	-	0.9175	91.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9904	99.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.02%	97.21%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.46%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.48%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.40%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.90%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.61%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.45%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.26%	95.56%

Plants that contains it

• Rhodomyrtus macrocarpa

Cross-Links

• PubChem: 71458217
• LOTUS: LTS0128894
• wikiData: Q104995081