Floricolin I

Details

• Internal ID: 61a8817b-d862-4db7-a609-8ac7b941639d
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: (4aS,9bR)-8,9b-dihydroxy-4a-methoxy-3-phenyldibenzofuran-1,4-dione
• SMILES (Canonical): COC12C(=O)C(=CC(=O)C1(C3=C(O2)C=CC(=C3)O)O)C4=CC=CC=C4
• SMILES (Isomeric): CO[C@@]12C(=O)C(=CC(=O)[C@@]1(C3=C(O2)C=CC(=C3)O)O)C4=CC=CC=C4
• InChI: InChI=1S/C19H14O6/c1-24-19-17(22)13(11-5-3-2-4-6-11)10-16(21)18(19,23)14-9-12(20)7-8-15(14)25-19/h2-10,20,23H,1H3/t18-,19-/m1/s1
• InChI Key: QJHUHEOIVVQFOE-RTBURBONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₆
• Molecular Weight: 338.30 g/mol
• Exact Mass: 338.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.6888	68.88%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7816	78.16%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.9130	91.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6181	61.81%
P-glycoprotein inhibitior	-	0.6873	68.73%
P-glycoprotein substrate	-	0.8523	85.23%
CYP3A4 substrate	+	0.5745	57.45%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.6618	66.18%
CYP2C9 inhibition	+	0.8616	86.16%
CYP2C19 inhibition	+	0.5535	55.35%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.7739	77.39%
CYP2C8 inhibition	+	0.7853	78.53%
CYP inhibitory promiscuity	+	0.7680	76.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Danger	0.5187	51.87%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.5694	56.94%
Skin irritation	-	0.7182	71.82%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7753	77.53%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5008	50.08%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5689	56.89%
Acute Oral Toxicity (c)	III	0.5268	52.68%
Estrogen receptor binding	+	0.8667	86.67%
Androgen receptor binding	+	0.8313	83.13%
Thyroid receptor binding	+	0.5954	59.54%
Glucocorticoid receptor binding	+	0.7289	72.89%
Aromatase binding	+	0.7912	79.12%
PPAR gamma	+	0.7481	74.81%
Honey bee toxicity	-	0.8355	83.55%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	99.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.45%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.06%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.29%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.59%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.45%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.69%	95.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.64%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.14%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	80.10%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132524302
• LOTUS: LTS0172024
• wikiData: Q105222683