Flavosorbin

Details

• Internal ID: a726e169-ae3d-4c1a-bf8b-699c55611254
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,27-,28-/m0/s1
• InChI Key: PAMXEQTZFGNGCU-FYNCRGIISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -1.09
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5074	50.74%
Caco-2	-	0.8878	88.78%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6238	62.38%
OATP2B1 inhibitior	-	0.7098	70.98%
OATP1B1 inhibitior	+	0.7957	79.57%
OATP1B3 inhibitior	+	0.9678	96.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6748	67.48%
P-glycoprotein inhibitior	-	0.5244	52.44%
P-glycoprotein substrate	+	0.5542	55.42%
CYP3A4 substrate	+	0.6519	65.19%
CYP2C9 substrate	-	0.8740	87.40%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.8862	88.62%
CYP2C9 inhibition	-	0.9258	92.58%
CYP2C19 inhibition	-	0.9329	93.29%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.7705	77.05%
CYP inhibitory promiscuity	-	0.7195	71.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7238	72.38%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.8305	83.05%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4651	46.51%
Micronuclear	+	0.6733	67.33%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9389	93.89%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.9339	93.39%
Acute Oral Toxicity (c)	III	0.6799	67.99%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7079	70.79%
Thyroid receptor binding	+	0.5690	56.90%
Glucocorticoid receptor binding	+	0.7022	70.22%
Aromatase binding	+	0.5997	59.97%
PPAR gamma	+	0.7474	74.74%
Honey bee toxicity	-	0.6489	64.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7522	75.22%

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	99.48%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.35%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.99%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.93%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.14%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.27%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.61%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.80%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL3194	P02766	Transthyretin	85.20%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.93%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.84%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.80%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.93%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.96%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.77%	99.15%
CHEMBL220	P22303	Acetylcholinesterase	80.32%	94.45%

Plants that contains it

• Sorbaria sorbifolia

Cross-Links

• PubChem: 15596596
• LOTUS: LTS0120752
• wikiData: Q105204619