Tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,11,22,25-heptaene-3,5,24,25-tetrol

Details

• Internal ID: 8c1ce634-03dd-4a9b-976d-0d9ca690063b
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,11,22,25-heptaene-3,5,24,25-tetrol
• SMILES (Canonical): C1CCCCC=CCCCC2=C(C(=CC(=C2)O)O)C3=C(C=C(CCCC1)C=C3O)O
• SMILES (Isomeric): C1CCCCC=CCCCC2=C(C(=CC(=C2)O)O)C3=C(C=C(CCCC1)C=C3O)O
• InChI: InChI=1S/C26H34O4/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/h6,8,15-18,27-30H,1-5,7,9-14H2
• InChI Key: FVFRWPLEBQLVDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₄
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.73
• 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	+	0.9544	95.44%
Caco-2	-	0.8449	84.49%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7374	73.74%
OATP2B1 inhibitior	-	0.5597	55.97%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	+	0.8307	83.07%
P-glycoprotein inhibitior	+	0.6821	68.21%
P-glycoprotein substrate	-	0.9353	93.53%
CYP3A4 substrate	-	0.5626	56.26%
CYP2C9 substrate	-	0.6301	63.01%
CYP2D6 substrate	+	0.3805	38.05%
CYP3A4 inhibition	+	0.7462	74.62%
CYP2C9 inhibition	+	0.7364	73.64%
CYP2C19 inhibition	+	0.6484	64.84%
CYP2D6 inhibition	-	0.8167	81.67%
CYP1A2 inhibition	+	0.8697	86.97%
CYP2C8 inhibition	+	0.5074	50.74%
CYP inhibitory promiscuity	+	0.6924	69.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7734	77.34%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9718	97.18%
Eye irritation	+	0.7524	75.24%
Skin irritation	-	0.5248	52.48%
Skin corrosion	-	0.8929	89.29%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8687	86.87%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.5900	59.00%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6150	61.50%
Acute Oral Toxicity (c)	III	0.7526	75.26%
Estrogen receptor binding	+	0.9188	91.88%
Androgen receptor binding	+	0.7474	74.74%
Thyroid receptor binding	+	0.6628	66.28%
Glucocorticoid receptor binding	+	0.6824	68.24%
Aromatase binding	+	0.7068	70.68%
PPAR gamma	+	0.9302	93.02%
Honey bee toxicity	-	0.9050	90.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9905	99.05%

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	98.46%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.67%	96.12%
CHEMBL2581	P07339	Cathepsin D	90.77%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.30%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.33%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	87.01%	95.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.64%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.97%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.68%	93.99%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.37%	85.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.19%	99.15%

Plants that contains it

• Kermadecia elliptica

Cross-Links

• PubChem: 162968721
• LOTUS: LTS0005883
• wikiData: Q105002372