6-Hydroxy-7-[1-(6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromen-7-yl)butyl]-3,4,5-trimethyl-3,4-dihydroisochromen-8-one

Details

• Internal ID: a203a998-1e29-4d4d-ac7e-bfe3bbde4d0b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 6-hydroxy-7-[1-(6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromen-7-yl)butyl]-3,4,5-trimethyl-3,4-dihydroisochromen-8-one
• SMILES (Canonical): CCCC(C1=C(C(=C2C(C(OC=C2C1=O)C)C)C)O)C3=C(C(=C4C(C(OC=C4C3=O)C)C)C)O
• SMILES (Isomeric): CCCC(C1=C(C(=C2C(C(OC=C2C1=O)C)C)C)O)C3=C(C(=C4C(C(OC=C4C3=O)C)C)C)O
• InChI: InChI=1S/C28H34O6/c1-8-9-18(23-25(29)14(4)21-12(2)16(6)33-10-19(21)27(23)31)24-26(30)15(5)22-13(3)17(7)34-11-20(22)28(24)32/h10-13,16-18,29-30H,8-9H2,1-7H3
• InChI Key: MHUSJVQTUWEZLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₆
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.23553880 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9489	94.89%
Caco-2	-	0.5832	58.32%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7419	74.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7225	72.25%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6190	61.90%
P-glycoprotein inhibitior	+	0.7093	70.93%
P-glycoprotein substrate	-	0.7903	79.03%
CYP3A4 substrate	-	0.5142	51.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	+	0.5402	54.02%
CYP2C9 inhibition	-	0.6493	64.93%
CYP2C19 inhibition	-	0.8542	85.42%
CYP2D6 inhibition	-	0.8711	87.11%
CYP1A2 inhibition	-	0.7190	71.90%
CYP2C8 inhibition	-	0.9145	91.45%
CYP inhibitory promiscuity	-	0.5700	57.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4827	48.27%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.8699	86.99%
Skin irritation	-	0.5464	54.64%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6378	63.78%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.7608	76.08%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6369	63.69%
Acute Oral Toxicity (c)	III	0.4897	48.97%
Estrogen receptor binding	+	0.7709	77.09%
Androgen receptor binding	+	0.7071	70.71%
Thyroid receptor binding	-	0.4876	48.76%
Glucocorticoid receptor binding	+	0.7624	76.24%
Aromatase binding	-	0.5409	54.09%
PPAR gamma	+	0.6342	63.42%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9233	92.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.21%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.42%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.74%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.51%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.42%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.24%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.72%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75582873
• LOTUS: LTS0247935
• wikiData: Q104171701