Greveichromenol

Details

• Internal ID: 9480467e-65cc-479c-9e59-8978716e2b8c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 5-hydroxy-8-(hydroxymethyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)C
• InChI: InChI=1S/C15H14O5/c1-15(2)4-3-9-11(20-15)6-12-13(14(9)18)10(17)5-8(7-16)19-12/h3-6,16,18H,7H2,1-2H3
• InChI Key: MJSXHUBIQAPDNC-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2204368
• AKOS040763354
• 35930-29-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	+	0.5495	54.95%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8067	80.67%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.5637	56.37%
P-glycoprotein inhibitior	-	0.8142	81.42%
P-glycoprotein substrate	-	0.7392	73.92%
CYP3A4 substrate	+	0.5351	53.51%
CYP2C9 substrate	-	0.6146	61.46%
CYP2D6 substrate	-	0.8377	83.77%
CYP3A4 inhibition	-	0.6934	69.34%
CYP2C9 inhibition	-	0.6457	64.57%
CYP2C19 inhibition	-	0.5600	56.00%
CYP2D6 inhibition	-	0.7829	78.29%
CYP1A2 inhibition	+	0.5332	53.32%
CYP2C8 inhibition	-	0.7745	77.45%
CYP inhibitory promiscuity	-	0.5063	50.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6401	64.01%
Eye corrosion	-	0.9892	98.92%
Eye irritation	+	0.8166	81.66%
Skin irritation	-	0.8002	80.02%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	+	0.5963	59.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8483	84.83%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	-	0.6941	69.41%
skin sensitisation	-	0.6412	64.12%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7970	79.70%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	+	0.8831	88.31%
Androgen receptor binding	+	0.7334	73.34%
Thyroid receptor binding	+	0.5253	52.53%
Glucocorticoid receptor binding	+	0.9106	91.06%
Aromatase binding	+	0.8273	82.73%
PPAR gamma	+	0.8547	85.47%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8044	80.44%

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	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.40%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.57%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.75%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	89.71%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.19%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.90%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.93%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.16%	89.67%

Plants that contains it

• Cedrelopsis grevei
• Harrisonia perforata
• Marshallia obovata
• Schisandra sphenanthera

Cross-Links

• PubChem: 71450427
• NPASS: NPC255133
• LOTUS: LTS0008505
• wikiData: Q104398959