Terrestrin C

Details

• Internal ID: b63a282f-eb43-468d-97be-c97665f539f3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] butanoate
• InChI: InChI=1S/C30H26O8/c1-2-6-23(33)37-29-25(19-9-13-21(31)14-10-19)27(35)28(36)26(20-11-15-22(32)16-12-20)30(29)38-24(34)17-18-7-4-3-5-8-18/h3-5,7-16,31-32,35-36H,2,6,17H2,1H3
• InChI Key: ATAPROZPHDHTGD-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₈
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9546	95.46%
Caco-2	-	0.8155	81.55%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8933	89.33%
OATP2B1 inhibitior	-	0.7083	70.83%
OATP1B1 inhibitior	+	0.7956	79.56%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9490	94.90%
P-glycoprotein inhibitior	+	0.8709	87.09%
P-glycoprotein substrate	-	0.8203	82.03%
CYP3A4 substrate	+	0.5304	53.04%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.9497	94.97%
CYP2C9 inhibition	+	0.5558	55.58%
CYP2C19 inhibition	-	0.6824	68.24%
CYP2D6 inhibition	-	0.9037	90.37%
CYP1A2 inhibition	+	0.6559	65.59%
CYP2C8 inhibition	+	0.9145	91.45%
CYP inhibitory promiscuity	-	0.8797	87.97%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7476	74.76%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.6398	63.98%
Skin irritation	-	0.8116	81.16%
Skin corrosion	-	0.8856	88.56%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7360	73.60%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8716	87.16%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8035	80.35%
Acute Oral Toxicity (c)	III	0.7833	78.33%
Estrogen receptor binding	+	0.8347	83.47%
Androgen receptor binding	+	0.8239	82.39%
Thyroid receptor binding	+	0.5580	55.80%
Glucocorticoid receptor binding	+	0.7386	73.86%
Aromatase binding	-	0.5870	58.70%
PPAR gamma	+	0.6613	66.13%
Honey bee toxicity	-	0.9112	91.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.73%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.91%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.92%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.82%	92.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.53%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.83%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.13%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101743853
• LOTUS: LTS0000877
• wikiData: Q77504740