4-Epibileucofisetinidin

Details

• Internal ID: f1851207-9094-4e6e-8683-b97dfe0380b1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7-triol
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C(C3=C(O2)C=C(C=C3)O)C4=CC5=C(C=C4O)OC(C(C5O)O)C6=CC(=C(C=C6)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1[C@@H]2[C@H]([C@@H](C3=C(O2)C=C(C=C3)O)C4=CC5=C(C=C4O)O[C@@H]([C@H]([C@@H]5O)O)C6=CC(=C(C=C6)O)O)O)O)O
• InChI: InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)40-29(12-1-5-18(32)21(35)7-12)27(38)25(15)16-10-17-24(11-20(16)34)41-30(28(39)26(17)37)13-2-6-19(33)22(36)8-13/h1-11,25-39H/t25-,26+,27-,28-,29+,30+/m0/s1
• InChI Key: CLPJKIKSHFLLGR-SYNBMOGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₁
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.14751164 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9238	92.38%
Caco-2	-	0.9046	90.46%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7298	72.98%
OATP2B1 inhibitior	+	0.5815	58.15%
OATP1B1 inhibitior	+	0.9300	93.00%
OATP1B3 inhibitior	+	0.9918	99.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7824	78.24%
P-glycoprotein inhibitior	+	0.6050	60.50%
P-glycoprotein substrate	-	0.8147	81.47%
CYP3A4 substrate	+	0.5546	55.46%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	+	0.3962	39.62%
CYP3A4 inhibition	-	0.8114	81.14%
CYP2C9 inhibition	+	0.8627	86.27%
CYP2C19 inhibition	-	0.5418	54.18%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	+	0.8044	80.44%
CYP2C8 inhibition	+	0.6467	64.67%
CYP inhibitory promiscuity	+	0.5108	51.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7755	77.55%
Skin irritation	+	0.5581	55.81%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7967	79.67%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.7922	79.22%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7206	72.06%
Acute Oral Toxicity (c)	II	0.6835	68.35%
Estrogen receptor binding	+	0.6951	69.51%
Androgen receptor binding	+	0.6286	62.86%
Thyroid receptor binding	+	0.6578	65.78%
Glucocorticoid receptor binding	+	0.6488	64.88%
Aromatase binding	-	0.5184	51.84%
PPAR gamma	+	0.7349	73.49%
Honey bee toxicity	-	0.7743	77.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8839	88.39%

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	97.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.04%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.81%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.92%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.47%	98.75%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL3194	P02766	Transthyretin	85.18%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.50%	85.14%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.58%	100.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.32%	96.42%

Plants that contains it

• Acacia mearnsii
• Artemisia alba subsp. alba
• Cyperus papyrus
• Dimorphotheca tragus
• Fagus grandifolia
• Ichthyothere latifolia
• Mitragyna inermis
• Neorautanenia ficifolia
• Othonna dentata
• Perriera orientalis
• Pseudofumaria lutea
• Pteris cretica subsp. cretica
• Sabal palmetto
• Scrophularia oblongifolia
• Solanum chenopodioides
• Strychnos erichsonii
• Swertia pseudochinensis

Cross-Links

• PubChem: 102115501
• NPASS: NPC177573