Rubrolide E

Details

• Internal ID: f5899e0a-89f6-4f3e-9297-debd236e9819
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (5Z)-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one
• SMILES (Canonical): C1=CC(=CC=C1C=C2C(=CC(=O)O2)C3=CC=C(C=C3)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\2/C(=CC(=O)O2)C3=CC=C(C=C3)O)O
• InChI: InChI=1S/C17H12O4/c18-13-5-1-11(2-6-13)9-16-15(10-17(20)21-16)12-3-7-14(19)8-4-12/h1-10,18-19H/b16-9-
• InChI Key: XWHVMFUBZGOZKD-SXGWCWSVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₄
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL2152636

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7161	71.61%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7740	77.40%
OATP2B1 inhibitior	-	0.5894	58.94%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	-	0.2292	22.92%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.7715	77.15%
P-glycoprotein inhibitior	-	0.8109	81.09%
P-glycoprotein substrate	-	0.9719	97.19%
CYP3A4 substrate	-	0.5686	56.86%
CYP2C9 substrate	-	0.8174	81.74%
CYP2D6 substrate	-	0.8628	86.28%
CYP3A4 inhibition	-	0.6714	67.14%
CYP2C9 inhibition	+	0.6443	64.43%
CYP2C19 inhibition	+	0.6142	61.42%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5417	54.17%
CYP inhibitory promiscuity	+	0.9158	91.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Danger	0.5041	50.41%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.9644	96.44%
Skin irritation	-	0.6010	60.10%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7906	79.06%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6818	68.18%
skin sensitisation	-	0.6945	69.45%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4903	49.03%
Acute Oral Toxicity (c)	III	0.5601	56.01%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.9508	95.08%
Thyroid receptor binding	+	0.6465	64.65%
Glucocorticoid receptor binding	+	0.8537	85.37%
Aromatase binding	+	0.7422	74.22%
PPAR gamma	+	0.8869	88.69%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	96.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.91%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.70%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	85.47%	98.35%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.75%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.62%	91.38%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.07%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11587235
• LOTUS: LTS0118427
• wikiData: Q105343413