Fumariline

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	8aa45ffd-3e25-49a2-b65c-e8852042dbf6
Taxonomy	Benzenoids > Indanes > Indanones
IUPAC Name	(7S)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1
InChI Key	GGQGUBWFVKJOER-FQEVSTJZSA-N
Popularity	22 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₀H₁₇NO₅
Molecular Weight	351.40 g/mol
Exact Mass	351.11067264 g/mol
Topological Polar Surface Area (TPSA)	57.20 Å²
XlogP	3.00
Atomic LogP (AlogP)	2.27
H-Bond Acceptor	6
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

Top

Fumarilin

20411-03-4

(+)-Fumariline

(7S)-6'-methylspiro[6H-cyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-one

BRN 1093115

DTXSID90942581

GGQGUBWFVKJOER-FQEVSTJZSA-N

Spiro(1,3-dioxolo(4,5-g)isoquinoline-5(6H),7'-(7H)indeno(4,5-d)(1-3)dioxol)-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-

Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-8'(6'H)-one, 7,8-dihydro-6-methyl-, (S)-

6-Methyl-7,8-dihydro-2H,2'H,6H-spiro[1,3-dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxol]-8'(6'H)-one

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	+	0.7703	77.03%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5425	54.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8418	84.18%
P-glycoprotein inhibitior	-	0.4765	47.65%
P-glycoprotein substrate	-	0.7884	78.84%
CYP3A4 substrate	+	0.5481	54.81%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.3647	36.47%
CYP3A4 inhibition	+	0.5155	51.55%
CYP2C9 inhibition	-	0.8687	86.87%
CYP2C19 inhibition	-	0.5323	53.23%
CYP2D6 inhibition	+	0.5545	55.45%
CYP1A2 inhibition	+	0.6285	62.85%
CYP2C8 inhibition	-	0.9713	97.13%
CYP inhibitory promiscuity	-	0.7075	70.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5791	57.91%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8774	87.74%
Skin irritation	-	0.7949	79.49%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4720	47.20%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5824	58.24%
Acute Oral Toxicity (c)	III	0.7368	73.68%
Estrogen receptor binding	+	0.8595	85.95%
Androgen receptor binding	+	0.7542	75.42%
Thyroid receptor binding	-	0.5697	56.97%
Glucocorticoid receptor binding	+	0.7932	79.32%
Aromatase binding	+	0.6268	62.68%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8901	89.01%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.46%	96.77%
CHEMBL2581	P07339	Cathepsin D	97.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.17%	93.40%
CHEMBL4040	P28482	MAP kinase ERK2	94.88%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.82%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.90%	81.29%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.47%	93.99%
CHEMBL240	Q12809	HERG	84.41%	89.76%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.37%	82.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.80%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.21%	94.00%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.