hypochromin A

Details

• Internal ID: 8add13b8-2c28-4559-9836-4041166ced3e
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 4,5,6-trihydroxy-2-(2-hydroxypropyl)-9-[4,5,6-trihydroxy-8-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-8-one
• SMILES (Canonical): CC(CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)CC(=O)C)O)C(=C5C(=CC4=O)O)O)O1)O)O
• SMILES (Isomeric): CC(CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)CC(=O)C)O)C(=C5C(=CC4=O)O)O)O1)O)O
• InChI: InChI=1S/C32H24O12/c1-11(33)3-13-5-17(35)29-23(43-13)7-15-25(19(37)9-21(39)27(15)31(29)41)26-16-8-24-30(18(36)6-14(44-24)4-12(2)34)32(42)28(16)22(40)10-20(26)38/h5-11,33,35-36,39-42H,3-4H2,1-2H3
• InChI Key: FATOQVKFHDKOOP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₄O₁₂
• Molecular Weight: 600.50 g/mol
• Exact Mass: 600.12677620 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

• CHEMBL1097203

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8759	87.59%
Caco-2	-	0.8311	83.11%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7408	74.08%
OATP2B1 inhibitior	+	0.5750	57.50%
OATP1B1 inhibitior	+	0.8606	86.06%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8602	86.02%
P-glycoprotein inhibitior	+	0.6455	64.55%
P-glycoprotein substrate	-	0.5729	57.29%
CYP3A4 substrate	+	0.5383	53.83%
CYP2C9 substrate	+	0.6121	61.21%
CYP2D6 substrate	-	0.8190	81.90%
CYP3A4 inhibition	+	0.5759	57.59%
CYP2C9 inhibition	+	0.5233	52.33%
CYP2C19 inhibition	-	0.7885	78.85%
CYP2D6 inhibition	-	0.8307	83.07%
CYP1A2 inhibition	-	0.6947	69.47%
CYP2C8 inhibition	-	0.7544	75.44%
CYP inhibitory promiscuity	-	0.6669	66.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6230	62.30%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8479	84.79%
Skin irritation	-	0.7591	75.91%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7621	76.21%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.9050	90.50%
Acute Oral Toxicity (c)	I	0.4715	47.15%
Estrogen receptor binding	+	0.8102	81.02%
Androgen receptor binding	+	0.7028	70.28%
Thyroid receptor binding	+	0.5298	52.98%
Glucocorticoid receptor binding	+	0.7860	78.60%
Aromatase binding	+	0.5683	56.83%
PPAR gamma	+	0.7019	70.19%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9310	93.10%

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	99.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.54%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.10%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.85%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.76%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.57%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.16%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.73%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.29%	95.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.04%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.45%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135894421
• LOTUS: LTS0145895
• wikiData: Q75065080