Dasytrichone

Details

• Internal ID: a3078a6a-9e4b-4619-8140-9894e383598e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-hydroxy-6,8,8-trimethyl-2-phenylchromene-4,7-dione
• InChI: InChI=1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3
• InChI Key: VOEVEGYLKQKGLZ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₄
• Molecular Weight: 296.30 g/mol
• Exact Mass: 296.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 151655-69-5
• 5-hydroxy-6,8,8-trimethyl-2-phenylchromene-4,7-dione
• desmotumotin B
• C10035
• CHEBI:4327
• CHEMBL191819
• SCHEMBL3545108
• SCHEMBL13034005
• DTXSID40331880
• LMPK12111508
• Q27106339
• 5-hydroxy-6,8,8-trimethyl-2-phenyl-chromene-4,7-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.6483	64.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8403	84.03%
OATP2B1 inhibitior	-	0.7239	72.39%
OATP1B1 inhibitior	+	0.9072	90.72%
OATP1B3 inhibitior	+	0.9667	96.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6077	60.77%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.9478	94.78%
CYP3A4 substrate	+	0.5063	50.63%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8840	88.40%
CYP3A4 inhibition	-	0.6209	62.09%
CYP2C9 inhibition	+	0.8902	89.02%
CYP2C19 inhibition	+	0.8480	84.80%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6517	65.17%
CYP inhibitory promiscuity	+	0.7340	73.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5424	54.24%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.7102	71.02%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4916	49.16%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7827	78.27%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6042	60.42%
Acute Oral Toxicity (c)	III	0.6711	67.11%
Estrogen receptor binding	+	0.8323	83.23%
Androgen receptor binding	+	0.8317	83.17%
Thyroid receptor binding	-	0.4900	49.00%
Glucocorticoid receptor binding	+	0.5397	53.97%
Aromatase binding	+	0.8261	82.61%
PPAR gamma	+	0.6450	64.50%
Honey bee toxicity	-	0.9631	96.31%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	98.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.28%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.16%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.32%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.36%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.30%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.90%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.49%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.95%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.86%	94.62%
CHEMBL4040	P28482	MAP kinase ERK2	82.72%	83.82%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.59%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 442586
• LOTUS: LTS0000005
• wikiData: Q27106339