Multiflorin

Details

• Internal ID: 4e1f1a7d-9723-4509-a39c-b1a4da65c6da
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: methyl (1S,4R,8S,12S)-6-oxo-2,5,11-trioxatricyclo[6.3.1.04,12]dodec-9-ene-9-carboxylate
• InChI: InChI=1S/C11H12O6/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)17-7(9)4-16-11/h3,5,7,9,11H,2,4H2,1H3/t5-,7+,9+,11-/m1/s1
• InChI Key: YUPVNRBAQHISRY-KXVIJTBYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₆
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.06338810 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.02
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.5315	53.15%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8058	80.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8244	82.44%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8609	86.09%
P-glycoprotein inhibitior	-	0.9251	92.51%
P-glycoprotein substrate	-	0.8063	80.63%
CYP3A4 substrate	+	0.5702	57.02%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	-	0.7679	76.79%
CYP2C9 inhibition	-	0.7576	75.76%
CYP2C19 inhibition	-	0.5537	55.37%
CYP2D6 inhibition	-	0.8040	80.40%
CYP1A2 inhibition	-	0.5575	55.75%
CYP2C8 inhibition	-	0.5910	59.10%
CYP inhibitory promiscuity	+	0.5331	53.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5672	56.72%
Eye corrosion	-	0.9264	92.64%
Eye irritation	+	0.6369	63.69%
Skin irritation	-	0.7898	78.98%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6550	65.50%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.7351	73.51%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6471	64.71%
Acute Oral Toxicity (c)	III	0.4642	46.42%
Estrogen receptor binding	-	0.7229	72.29%
Androgen receptor binding	-	0.6006	60.06%
Thyroid receptor binding	-	0.6580	65.80%
Glucocorticoid receptor binding	-	0.5881	58.81%
Aromatase binding	-	0.7774	77.74%
PPAR gamma	-	0.7110	71.10%
Honey bee toxicity	-	0.8878	88.78%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7609	76.09%

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	92.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%

Plants that contains it

• Jasminum multiflorum

Cross-Links

• PubChem: 163011310
• LOTUS: LTS0176908
• wikiData: Q105364367