(13Z,16E)-2-oxatricyclo[22.2.2.13,7]nonacosa-1(26),3(29),4,6,13,16,24,27-octaene-5,26,27-triol

Details

• Internal ID: 380f4b69-da29-48e1-9b13-4b4ebdc6d4dd
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (13Z,16E)-2-oxatricyclo[22.2.2.13,7]nonacosa-1(26),3(29),4,6,13,16,24,27-octaene-5,26,27-triol
• InChI: InChI=1S/C28H36O4/c29-24-17-22-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23-19-26(30)28(27(31)20-23)32-25(18-22)21-24/h2-5,17-21,29-31H,1,6-16H2/b4-2+,5-3-
• InChI Key: ADTYLXIJWLXACN-HZDAAVBUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₄
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.26135963 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.71
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8841	88.41%
Caco-2	-	0.7644	76.44%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5845	58.45%
OATP2B1 inhibitior	-	0.5756	57.56%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9663	96.63%
P-glycoprotein inhibitior	+	0.8955	89.55%
P-glycoprotein substrate	-	0.9298	92.98%
CYP3A4 substrate	-	0.5673	56.73%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.6895	68.95%
CYP3A4 inhibition	+	0.5673	56.73%
CYP2C9 inhibition	+	0.6261	62.61%
CYP2C19 inhibition	+	0.5104	51.04%
CYP2D6 inhibition	-	0.8494	84.94%
CYP1A2 inhibition	+	0.7862	78.62%
CYP2C8 inhibition	+	0.4815	48.15%
CYP inhibitory promiscuity	+	0.6814	68.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5905	59.05%
Eye corrosion	-	0.9708	97.08%
Eye irritation	+	0.6319	63.19%
Skin irritation	-	0.5683	56.83%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8486	84.86%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.6328	63.28%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7583	75.83%
Acute Oral Toxicity (c)	III	0.6696	66.96%
Estrogen receptor binding	+	0.9249	92.49%
Androgen receptor binding	+	0.7093	70.93%
Thyroid receptor binding	+	0.6480	64.80%
Glucocorticoid receptor binding	+	0.6713	67.13%
Aromatase binding	+	0.7448	74.48%
PPAR gamma	+	0.8253	82.53%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9705	97.05%

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	98.56%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.42%	91.49%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.80%	93.40%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.80%	83.57%
CHEMBL4208	P20618	Proteasome component C5	85.67%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.40%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.96%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.80%	92.94%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 101023290
• NPASS: NPC2304
• LOTUS: LTS0179449
• wikiData: Q104909806