3,9-Dihydroxy-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepin-6-one

Details

• Internal ID: 93d90856-e37e-4b2a-8f4d-98abf7d79b67
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3,9-dihydroxy-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CCCCCC(=O)CC1=C2C(=CC(=C1)O)OC3=C(C=C(C=C3OC2=O)O)CC(=O)CCCCC
• SMILES (Isomeric): CCCCCC(=O)CC1=C2C(=CC(=C1)O)OC3=C(C=C(C=C3OC2=O)O)CC(=O)CCCCC
• InChI: InChI=1S/C27H32O7/c1-3-5-7-9-19(28)11-17-12-21(30)15-23-25(17)27(32)34-24-16-22(31)14-18(26(24)33-23)13-20(29)10-8-6-4-2/h12,14-16,30-31H,3-11,13H2,1-2H3
• InChI Key: HMZRAYILENWXEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.21480336 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.81
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9218	92.18%
Caco-2	-	0.7435	74.35%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7095	70.95%
OATP2B1 inhibitior	-	0.7130	71.30%
OATP1B1 inhibitior	+	0.7372	73.72%
OATP1B3 inhibitior	-	0.2430	24.30%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8621	86.21%
P-glycoprotein inhibitior	+	0.6997	69.97%
P-glycoprotein substrate	-	0.8355	83.55%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6198	61.98%
CYP2D6 substrate	-	0.8548	85.48%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	-	0.7921	79.21%
CYP2C19 inhibition	-	0.6872	68.72%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.5241	52.41%
CYP2C8 inhibition	+	0.6079	60.79%
CYP inhibitory promiscuity	-	0.8757	87.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.5193	51.93%
Skin irritation	-	0.7478	74.78%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7809	78.09%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5760	57.60%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5360	53.60%
Acute Oral Toxicity (c)	III	0.4086	40.86%
Estrogen receptor binding	+	0.7221	72.21%
Androgen receptor binding	+	0.6720	67.20%
Thyroid receptor binding	-	0.6248	62.48%
Glucocorticoid receptor binding	+	0.6645	66.45%
Aromatase binding	-	0.5206	52.06%
PPAR gamma	+	0.6918	69.18%
Honey bee toxicity	-	0.9654	96.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5934	59.34%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.54%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.31%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.73%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.93%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.13%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.85%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.75%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162913746
• LOTUS: LTS0136995
• wikiData: Q105030770