Dicranolomin

Details

• Internal ID: 68d1879c-0776-4e73-a4a6-c1005e66f367
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=CC(=C4O)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O
• InChI: InChI=1S/C30H18O12/c31-12-6-17(35)26-18(36)9-22(42-23(26)7-12)13-2-4-15(33)29(39)25(13)28-20(38)10-24-27(30(28)40)19(37)8-21(41-24)11-1-3-14(32)16(34)5-11/h1-10,31-35,38-40H
• InChI Key: ZFNKROZSXXJHKW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈O₁₂
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.07982601 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 3

Synonyms

• 116383-34-7
• 6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• DTXSID40151383
• NSC683133
• NSC-683133
• NCI60_029787

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8150	81.50%
Caco-2	-	0.8809	88.09%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	+	0.5804	58.04%
OATP1B1 inhibitior	+	0.8839	88.39%
OATP1B3 inhibitior	+	0.9836	98.36%
MATE1 inhibitior	+	0.6600	66.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7160	71.60%
P-glycoprotein inhibitior	+	0.6005	60.05%
P-glycoprotein substrate	-	0.6628	66.28%
CYP3A4 substrate	+	0.6108	61.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	+	0.5291	52.91%
CYP2C9 inhibition	+	0.5136	51.36%
CYP2C19 inhibition	-	0.8558	85.58%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	+	0.7008	70.08%
CYP2C8 inhibition	+	0.8894	88.94%
CYP inhibitory promiscuity	-	0.7149	71.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7279	72.79%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.7390	73.90%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7009	70.09%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8223	82.23%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7894	78.94%
Acute Oral Toxicity (c)	II	0.6981	69.81%
Estrogen receptor binding	+	0.8575	85.75%
Androgen receptor binding	+	0.9192	91.92%
Thyroid receptor binding	+	0.6024	60.24%
Glucocorticoid receptor binding	+	0.7988	79.88%
Aromatase binding	+	0.5870	58.70%
PPAR gamma	+	0.8384	83.84%
Honey bee toxicity	-	0.7417	74.17%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9201	92.01%

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	99.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.95%	91.49%
CHEMBL3194	P02766	Transthyretin	96.87%	90.71%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.58%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.21%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	94.78%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.26%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.42%	95.64%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.76%	96.12%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.80%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.85%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.34%	98.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.33%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.38%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.94%	85.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.61%	97.28%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.16%	95.78%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.83%	93.40%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.29%	80.78%
CHEMBL4530	P00488	Coagulation factor XIII	80.21%	96.00%

Plants that contains it

• Anacolia laevisphaera
• Anacolia webbii
• Aulacomnium palustre
• Bartramia ithyphylla
• Bartramia potosica
• Bartramia stricta
• Dicranoloma robustum
• Leptostomum macrocarpum
• Plicanthus hirtellus
• Rhizogonium distichum

Cross-Links

• PubChem: 5469097
• LOTUS: LTS0128731
• wikiData: Q83017838