Fimbriatone

Details

• Internal ID: 45d0a250-c020-4c14-99a3-17047a525067
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
• InChI: InChI=1S/C16H10O5/c1-20-15-9-3-2-7-4-8(17)5-12-13(7)14(9)10(6-11(15)18)16(19)21-12/h2-6,17-18H,1H3
• InChI Key: FHMVNGNRHMPWOI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₅
• Molecular Weight: 282.25 g/mol
• Exact Mass: 282.05282342 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9523	95.23%
Caco-2	+	0.7833	78.33%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7210	72.10%
OATP2B1 inhibitior	-	0.7015	70.15%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6825	68.25%
P-glycoprotein inhibitior	-	0.7398	73.98%
P-glycoprotein substrate	-	0.8092	80.92%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8431	84.31%
CYP2D6 substrate	-	0.8139	81.39%
CYP3A4 inhibition	-	0.8640	86.40%
CYP2C9 inhibition	-	0.7894	78.94%
CYP2C19 inhibition	-	0.6550	65.50%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	+	0.8977	89.77%
CYP2C8 inhibition	+	0.5101	51.01%
CYP inhibitory promiscuity	-	0.5730	57.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5569	55.69%
Eye corrosion	-	0.9599	95.99%
Eye irritation	+	0.9041	90.41%
Skin irritation	-	0.5473	54.73%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6067	60.67%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5322	53.22%
skin sensitisation	-	0.9372	93.72%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6595	65.95%
Acute Oral Toxicity (c)	III	0.7824	78.24%
Estrogen receptor binding	+	0.8568	85.68%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	-	0.4919	49.19%
Glucocorticoid receptor binding	+	0.8745	87.45%
Aromatase binding	+	0.8818	88.18%
PPAR gamma	+	0.7730	77.30%
Honey bee toxicity	-	0.8822	88.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8975	89.75%

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	98.97%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.18%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.48%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.31%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.27%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.96%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.68%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	85.33%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.56%	94.73%
CHEMBL2535	P11166	Glucose transporter	84.24%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.52%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.04%	93.65%
CHEMBL3194	P02766	Transthyretin	80.28%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.14%	94.42%

Plants that contains it

• Dendrobium chrysotoxum

Cross-Links

• PubChem: 11737608
• LOTUS: LTS0028674
• wikiData: Q104995349