Tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,22,25-hexaene-3,5,24,25-tetrol

Details

• Internal ID: 5f1bd111-70ff-4693-b2ab-4003a264eaac
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,22,25-hexaene-3,5,24,25-tetrol
• InChI: InChI=1S/C26H36O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h15-18,27-30H,1-14H2
• InChI Key: HKKBXNLYXSFUFL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₄
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.26135963 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 6.96
• H-Bond Acceptor: 4
• 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	+	0.9375	93.75%
Caco-2	-	0.7810	78.10%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8139	81.39%
OATP2B1 inhibitior	-	0.5663	56.63%
OATP1B1 inhibitior	+	0.9335	93.35%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7664	76.64%
P-glycoprotein inhibitior	-	0.4596	45.96%
P-glycoprotein substrate	-	0.9597	95.97%
CYP3A4 substrate	-	0.6175	61.75%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	+	0.4491	44.91%
CYP3A4 inhibition	+	0.5698	56.98%
CYP2C9 inhibition	+	0.7286	72.86%
CYP2C19 inhibition	+	0.6486	64.86%
CYP2D6 inhibition	-	0.8123	81.23%
CYP1A2 inhibition	+	0.8313	83.13%
CYP2C8 inhibition	-	0.6610	66.10%
CYP inhibitory promiscuity	+	0.5139	51.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.6437	64.37%
Eye corrosion	-	0.9701	97.01%
Eye irritation	+	0.8184	81.84%
Skin irritation	+	0.5301	53.01%
Skin corrosion	-	0.8373	83.73%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8600	86.00%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7218	72.18%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6620	66.20%
Acute Oral Toxicity (c)	III	0.8009	80.09%
Estrogen receptor binding	+	0.8929	89.29%
Androgen receptor binding	+	0.7706	77.06%
Thyroid receptor binding	+	0.7185	71.85%
Glucocorticoid receptor binding	+	0.6428	64.28%
Aromatase binding	+	0.7405	74.05%
PPAR gamma	+	0.9092	90.92%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9760	97.60%

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	97.96%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.32%	96.12%
CHEMBL2581	P07339	Cathepsin D	90.55%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.11%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.07%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	85.91%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL233	P35372	Mu opioid receptor	80.75%	97.93%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.38%	93.40%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 44419740
• NPASS: NPC115808
• ChEMBL: CHEMBL374437
• LOTUS: LTS0235126
• wikiData: Q104401572