5,6,8-trihydroxy-2-(2-hydroxypropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-4-one

Details

• Internal ID: 23446e7a-4c6e-4a7c-a0c2-f864334c71fd
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 5,6,8-trihydroxy-2-(2-hydroxypropyl)-9-[5,6,8-trihydroxy-4-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-4-one
• 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/h5-11,33,37-42H,3-4H2,1-2H3
• InChI Key: DELYIJJKVUTVRM-UHFFFAOYSA-N
• Popularity: 0 references 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: 3.90
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9382	93.82%
Caco-2	-	0.8365	83.65%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7499	74.99%
OATP2B1 inhibitior	+	0.5774	57.74%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	+	0.8847	88.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8647	86.47%
P-glycoprotein inhibitior	+	0.6274	62.74%
P-glycoprotein substrate	-	0.5270	52.70%
CYP3A4 substrate	+	0.5412	54.12%
CYP2C9 substrate	+	0.6121	61.21%
CYP2D6 substrate	-	0.8190	81.90%
CYP3A4 inhibition	-	0.5238	52.38%
CYP2C9 inhibition	-	0.5986	59.86%
CYP2C19 inhibition	-	0.8203	82.03%
CYP2D6 inhibition	-	0.8877	88.77%
CYP1A2 inhibition	-	0.7032	70.32%
CYP2C8 inhibition	-	0.7990	79.90%
CYP inhibitory promiscuity	-	0.7258	72.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6518	65.18%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8503	85.03%
Skin irritation	-	0.7646	76.46%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5964	59.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7719	77.19%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9130	91.30%
Acute Oral Toxicity (c)	III	0.5325	53.25%
Estrogen receptor binding	+	0.8144	81.44%
Androgen receptor binding	+	0.7028	70.28%
Thyroid receptor binding	+	0.5424	54.24%
Glucocorticoid receptor binding	+	0.7444	74.44%
Aromatase binding	+	0.5419	54.19%
PPAR gamma	+	0.6619	66.19%
Honey bee toxicity	-	0.8900	89.00%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9249	92.49%

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	99.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.43%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.26%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.57%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.32%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.83%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.56%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.36%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.33%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.18%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.85%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46210036
• LOTUS: LTS0268140
• wikiData: Q104977314