Cryptostrobin

Details

• Internal ID: dd818a59-4a83-4a7b-91c4-822ec1fc8283
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3
• SMILES (Isomeric): CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3
• InChI: InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3
• InChI Key: QSRIZZQWNHKERT-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₄
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL663034
• MEGxp0_000559
• ACon1_000558
• 8-c-methyl-5,7-dihydroxyflavanone
• LMPK12140190
• NCGC00168964-01
• 5,7-dihydroxy-8-methyl-2-phenyl-chroman-4-one
• BRD-A88191243-001-01-4
• 5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9463	94.63%
Caco-2	+	0.5773	57.73%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7969	79.69%
OATP2B1 inhibitior	-	0.8682	86.82%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7627	76.27%
P-glycoprotein inhibitior	-	0.8389	83.89%
P-glycoprotein substrate	-	0.9541	95.41%
CYP3A4 substrate	-	0.5604	56.04%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.7747	77.47%
CYP3A4 inhibition	+	0.8322	83.22%
CYP2C9 inhibition	+	0.9091	90.91%
CYP2C19 inhibition	+	0.8751	87.51%
CYP2D6 inhibition	-	0.7485	74.85%
CYP1A2 inhibition	+	0.9317	93.17%
CYP2C8 inhibition	-	0.6905	69.05%
CYP inhibitory promiscuity	+	0.7479	74.79%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6160	61.60%
Eye corrosion	-	0.9931	99.31%
Eye irritation	+	0.6404	64.04%
Skin irritation	-	0.5602	56.02%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5814	58.14%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	+	0.5440	54.40%
skin sensitisation	-	0.8910	89.10%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5775	57.75%
Acute Oral Toxicity (c)	I	0.3194	31.94%
Estrogen receptor binding	+	0.7566	75.66%
Androgen receptor binding	+	0.6572	65.72%
Thyroid receptor binding	-	0.5672	56.72%
Glucocorticoid receptor binding	+	0.6776	67.76%
Aromatase binding	+	0.5301	53.01%
PPAR gamma	+	0.6866	68.66%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8635	86.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.84%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.05%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	83.74%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.71%	99.15%

Plants that contains it

• Ceratiola ericoides
• Kunzea ambigua
• Pinus parviflora
• Pinus strobus
• Syzygium nervosum
• Syzygium samarangense
• Thelypteris palustris

Cross-Links

• PubChem: 15953986
• LOTUS: LTS0111132
• wikiData: Q105227270