Terrestrin B

Details

• Internal ID: 5762e2b8-30ea-4248-820c-d1f8762179c3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: [2-butanoyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] butanoate
• SMILES (Canonical): CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
• SMILES (Isomeric): CCCC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)CCC
• InChI: InChI=1S/C26H26O8/c1-3-5-19(29)33-25-21(15-7-11-17(27)12-8-15)23(31)24(32)22(16-9-13-18(28)14-10-16)26(25)34-20(30)6-4-2/h7-14,27-28,31-32H,3-6H2,1-2H3
• InChI Key: FFPZYYPNTLAVJE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₈
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.25
• 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	+	0.9533	95.33%
Caco-2	-	0.7110	71.10%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9081	90.81%
OATP2B1 inhibitior	-	0.7062	70.62%
OATP1B1 inhibitior	+	0.8095	80.95%
OATP1B3 inhibitior	+	0.8895	88.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9647	96.47%
P-glycoprotein inhibitior	+	0.7321	73.21%
P-glycoprotein substrate	-	0.8922	89.22%
CYP3A4 substrate	-	0.5423	54.23%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	+	0.5899	58.99%
CYP2C19 inhibition	-	0.6645	66.45%
CYP2D6 inhibition	-	0.8721	87.21%
CYP1A2 inhibition	+	0.6847	68.47%
CYP2C8 inhibition	+	0.8277	82.77%
CYP inhibitory promiscuity	-	0.8646	86.46%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7576	75.76%
Carcinogenicity (trinary)	Non-required	0.6465	64.65%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.5284	52.84%
Skin irritation	-	0.8590	85.90%
Skin corrosion	-	0.8935	89.35%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3880	38.80%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.8703	87.03%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7293	72.93%
Acute Oral Toxicity (c)	III	0.7487	74.87%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.8064	80.64%
Thyroid receptor binding	-	0.5192	51.92%
Glucocorticoid receptor binding	+	0.7769	77.69%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5357	53.57%
Honey bee toxicity	-	0.9380	93.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.35%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.97%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.69%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	90.59%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.18%	91.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.56%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60202116
• LOTUS: LTS0156305
• wikiData: Q77506684