Phomochromone B

Details

• Internal ID: 4038572d-dc0e-4bdb-9237-c6b299dabbf8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (2S,3R)-3,7-dihydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1C(C(=O)C2=C(O1)C(=C(C(=C2)C)O)C)O
• SMILES (Isomeric): C[C@H]1[C@H](C(=O)C2=C(O1)C(=C(C(=C2)C)O)C)O
• InChI: InChI=1S/C12H14O4/c1-5-4-8-11(15)10(14)7(3)16-12(8)6(2)9(5)13/h4,7,10,13-14H,1-3H3/t7-,10+/m0/s1
• InChI Key: HDKWMJBKSLIKEN-OIBJUYFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (2S,3R)-3,7-dihydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
• RefChem:173320
• CHEBI:212127

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	-	0.6028	60.28%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7419	74.19%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8031	80.31%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9378	93.78%
P-glycoprotein inhibitior	-	0.9275	92.75%
P-glycoprotein substrate	-	0.9258	92.58%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7493	74.93%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.8082	80.82%
CYP2C19 inhibition	-	0.7880	78.80%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	+	0.9764	97.64%
CYP2C8 inhibition	-	0.8852	88.52%
CYP inhibitory promiscuity	-	0.5390	53.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6370	63.70%
Eye corrosion	-	0.9629	96.29%
Eye irritation	+	0.7102	71.02%
Skin irritation	+	0.5131	51.31%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8710	87.10%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7775	77.75%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7179	71.79%
Acute Oral Toxicity (c)	III	0.6020	60.20%
Estrogen receptor binding	-	0.7714	77.14%
Androgen receptor binding	-	0.5188	51.88%
Thyroid receptor binding	-	0.5235	52.35%
Glucocorticoid receptor binding	-	0.6662	66.62%
Aromatase binding	-	0.7593	75.93%
PPAR gamma	-	0.6523	65.23%
Honey bee toxicity	-	0.9608	96.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8413	84.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	92.27%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.23%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.50%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.18%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	84.37%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.67%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.17%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.48%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52953426
• LOTUS: LTS0197194
• wikiData: Q105026403