Thelephantin D

Details

• Internal ID: 4f9aa10a-0b77-4751-9844-3dfdb6aa5eb2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls
• IUPAC Name: [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] butanoate
• InChI: InChI=1S/C30H26O8/c1-2-6-23(33)37-29-25(19-9-13-21(31)14-10-19)28(36)30(38-24(34)17-18-7-4-3-5-8-18)26(27(29)35)20-11-15-22(32)16-12-20/h3-5,7-16,31-32,35-36H,2,6,17H2,1H3
• InChI Key: WQRIEKDUHJQWLC-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

• CHEBI:206814
• [2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-4-(2-phenylacetyl)oxyphenyl] butanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	-	0.8325	83.25%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8934	89.34%
OATP2B1 inhibitior	-	0.5667	56.67%
OATP1B1 inhibitior	+	0.7880	78.80%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9258	92.58%
P-glycoprotein inhibitior	+	0.8176	81.76%
P-glycoprotein substrate	-	0.8444	84.44%
CYP3A4 substrate	+	0.5310	53.10%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	-	0.9503	95.03%
CYP2C9 inhibition	+	0.7050	70.50%
CYP2C19 inhibition	-	0.6330	63.30%
CYP2D6 inhibition	-	0.8901	89.01%
CYP1A2 inhibition	+	0.6242	62.42%
CYP2C8 inhibition	+	0.9316	93.16%
CYP inhibitory promiscuity	-	0.7825	78.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7476	74.76%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.7289	72.89%
Skin irritation	-	0.8208	82.08%
Skin corrosion	-	0.9068	90.68%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.9171	91.71%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7647	76.47%
Acute Oral Toxicity (c)	III	0.7801	78.01%
Estrogen receptor binding	+	0.8731	87.31%
Androgen receptor binding	+	0.7969	79.69%
Thyroid receptor binding	+	0.5418	54.18%
Glucocorticoid receptor binding	+	0.7564	75.64%
Aromatase binding	-	0.4948	49.48%
PPAR gamma	+	0.6574	65.74%
Honey bee toxicity	-	0.9174	91.74%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9923	99.23%

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	95.75%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	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	90.47%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.38%	94.62%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.98%	95.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.93%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.85%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	80.34%	98.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101260622
• LOTUS: LTS0116185
• wikiData: Q104200540