2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3(30),4,6,10(29),11,13,16(28),17,19,23,26-dodecaene-4,5,17,18-tetrol

Details

• Internal ID: 119981a1-68dc-488e-b35c-481f9c6b9b13
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2,15-dioxapentacyclo[21.2.2.13,7.110,14.116,20]triaconta-1(25),3(30),4,6,10(29),11,13,16(28),17,19,23,26-dodecaene-4,5,17,18-tetrol
• InChI: InChI=1S/C28H24O6/c29-23-14-20-7-5-18-2-1-3-22(12-18)34-26-16-19(13-24(30)28(26)32)6-4-17-8-10-21(11-9-17)33-25(15-20)27(23)31/h1-3,8-16,29-32H,4-7H2
• InChI Key: QNIHJCNITKEBIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₆
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.98
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7706	77.06%
Caco-2	-	0.8465	84.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.5710	57.10%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9820	98.20%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8808	88.08%
P-glycoprotein inhibitior	+	0.8430	84.30%
P-glycoprotein substrate	-	0.9085	90.85%
CYP3A4 substrate	-	0.5753	57.53%
CYP2C9 substrate	-	0.8125	81.25%
CYP2D6 substrate	-	0.6868	68.68%
CYP3A4 inhibition	-	0.9213	92.13%
CYP2C9 inhibition	+	0.6126	61.26%
CYP2C19 inhibition	-	0.6457	64.57%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	+	0.7671	76.71%
CYP2C8 inhibition	-	0.6802	68.02%
CYP inhibitory promiscuity	-	0.7134	71.34%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5150	51.50%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5252	52.52%
Skin corrosion	-	0.8900	89.00%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7960	79.60%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6007	60.07%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5086	50.86%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7768	77.68%
Acute Oral Toxicity (c)	III	0.5548	55.48%
Estrogen receptor binding	+	0.8951	89.51%
Androgen receptor binding	+	0.8748	87.48%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.7363	73.63%
Aromatase binding	+	0.5788	57.88%
PPAR gamma	+	0.8425	84.25%
Honey bee toxicity	-	0.9570	95.70%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8596	85.96%

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	99.00%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.08%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.43%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	86.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.54%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.07%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.23%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.02%	94.45%

Plants that contains it

• Marchantia polymorpha

Cross-Links

• PubChem: 44584295
• NPASS: NPC287831