Anemonin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	97f39bd0-ddc2-40e9-b80d-f54ef18bdeb3
Taxonomy	Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name	4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILES (Canonical)	C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
SMILES (Isomeric)	C1CC2(C13C=CC(=O)O3)C=CC(=O)O2
InChI	InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
InChI Key	JLUQTCXCAFSSLD-UHFFFAOYSA-N
Popularity	145 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₈O₄
Molecular Weight	192.17 g/mol
Exact Mass	192.04225873 g/mol
Topological Polar Surface Area (TPSA)	52.60 Å²
XlogP	0.40
Atomic LogP (AlogP)	0.48
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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90921-11-2

1,7-Dioxadispiro[4.0.4.2]dodeca-3,9-diene-2,8-dione

NSC94101

NSC 94101

4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

1,-7--Dioxadispiro[4.0.4.2-]-dodeca--3,-9--diene--2,-8--dione

Anemonine; Pulsatilla camphor; trans-Anemonin

1,7-DIOXADISPIRO(4.0.4.2)DODECA-3,9-DIENE-2,8-DIONE

BRN 0009390

1,7-dioxadispiro[4.0.4?.2?]dodeca-3,9-diene-2,8-dione

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

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9639	96.39%
Caco-2	+	0.7295	72.95%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7544	75.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9596	95.96%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8993	89.93%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9886	98.86%
CYP3A4 substrate	-	0.6570	65.70%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8561	85.61%
CYP3A4 inhibition	-	0.8237	82.37%
CYP2C9 inhibition	-	0.9372	93.72%
CYP2C19 inhibition	-	0.9024	90.24%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.8932	89.32%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.9782	97.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.3665	36.65%
Eye corrosion	-	0.7016	70.16%
Eye irritation	+	0.9836	98.36%
Skin irritation	-	0.6270	62.70%
Skin corrosion	-	0.7037	70.37%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7484	74.84%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.7897	78.97%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.5582	55.82%
Estrogen receptor binding	-	0.5372	53.72%
Androgen receptor binding	-	0.5699	56.99%
Thyroid receptor binding	-	0.7235	72.35%
Glucocorticoid receptor binding	-	0.7268	72.68%
Aromatase binding	-	0.6000	60.00%
PPAR gamma	-	0.6860	68.60%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.6532	65.32%

Targets

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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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%

Plants that contains it

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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.

Caltha palustris

Clematis chinensis

Clematis hexapetala

Clematis hirsutissima

Ranunculus sceleratus