4-(3-Methylbut-2-enyl)tricyclo[20.2.2.02,7]hexacosa-1(24),2,4,6,22,25-hexaene-3,5,24,25-tetrol

Details

• Internal ID: e2b62e38-8cff-41d3-94cc-6461d269784a
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 4-(3-methylbut-2-enyl)tricyclo[20.2.2.02,7]hexacosa-1(24),2,4,6,22,25-hexaene-3,5,24,25-tetrol
• InChI: InChI=1S/C31H44O4/c1-22(2)17-18-25-26(32)21-24-16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-19-27(33)30(28(34)20-23)29(24)31(25)35/h17,19-21,32-35H,3-16,18H2,1-2H3
• InChI Key: WIHCRONGALFTQZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₄
• Molecular Weight: 480.70 g/mol
• Exact Mass: 480.32395988 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 8.46
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	-	0.5952	59.52%
Blood Brain Barrier	-	0.6274	62.74%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8523	85.23%
OATP2B1 inhibitior	-	0.5671	56.71%
OATP1B1 inhibitior	+	0.8610	86.10%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	+	0.9145	91.45%
P-glycoprotein inhibitior	+	0.8042	80.42%
P-glycoprotein substrate	-	0.8172	81.72%
CYP3A4 substrate	-	0.5367	53.67%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	+	0.4151	41.51%
CYP3A4 inhibition	+	0.5112	51.12%
CYP2C9 inhibition	+	0.7338	73.38%
CYP2C19 inhibition	+	0.7434	74.34%
CYP2D6 inhibition	-	0.6136	61.36%
CYP1A2 inhibition	+	0.8511	85.11%
CYP2C8 inhibition	-	0.7414	74.14%
CYP inhibitory promiscuity	+	0.8491	84.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8234	82.34%
Carcinogenicity (trinary)	Non-required	0.7462	74.62%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.6226	62.26%
Skin irritation	-	0.7404	74.04%
Skin corrosion	-	0.8240	82.40%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8502	85.02%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.5507	55.07%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8641	86.41%
Acute Oral Toxicity (c)	III	0.5968	59.68%
Estrogen receptor binding	+	0.8460	84.60%
Androgen receptor binding	+	0.6741	67.41%
Thyroid receptor binding	+	0.5801	58.01%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	+	0.6997	69.97%
PPAR gamma	+	0.9388	93.88%
Honey bee toxicity	-	0.9252	92.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.04%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.22%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.99%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.44%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.69%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.04%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.47%	92.68%
CHEMBL4208	P20618	Proteasome component C5	82.35%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.77%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%

Plants that contains it

• Kermadecia elliptica

Cross-Links

• PubChem: 101840157
• LOTUS: LTS0007376
• wikiData: Q105306231