Selaginellin T (1)

Details

• Internal ID: 65e2a5aa-149f-419b-a9f6-96245be32b75
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 4-[(4-hydroxyphenyl)-[2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethynyl]phenyl]methylidene]cyclohexa-2,5-dien-1-one
• InChI: InChI=1S/C33H22O4/c34-27-14-5-22(6-15-27)4-7-24-2-1-3-31(23-8-16-28(35)17-9-23)33(24)32(25-10-18-29(36)19-11-25)26-12-20-30(37)21-13-26/h1-3,5-6,8-21,34-36H
• InChI Key: FUAPXKIORDIAAB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₂O₄
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.37
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• BDBM226152
• (r,s)-4-[(4'-hydroxy-3-((4-hydroxyphenyl)ethynyl)biphenyl-2-yl)(4-hydroxyphenyl)methylene]-2,5-cyclohexadien-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.8899	88.99%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8998	89.98%
OATP2B1 inhibitior	+	0.5705	57.05%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.7993	79.93%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9177	91.77%
P-glycoprotein inhibitior	-	0.6892	68.92%
P-glycoprotein substrate	-	0.6150	61.50%
CYP3A4 substrate	+	0.5916	59.16%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	+	0.5407	54.07%
CYP2C9 inhibition	+	0.8794	87.94%
CYP2C19 inhibition	+	0.9182	91.82%
CYP2D6 inhibition	-	0.8748	87.48%
CYP1A2 inhibition	+	0.9175	91.75%
CYP2C8 inhibition	+	0.8970	89.70%
CYP inhibitory promiscuity	+	0.9410	94.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6285	62.85%
Carcinogenicity (trinary)	Non-required	0.5498	54.98%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.5928	59.28%
Skin irritation	-	0.5743	57.43%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5370	53.70%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	+	0.6473	64.73%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.5978	59.78%
Estrogen receptor binding	+	0.9002	90.02%
Androgen receptor binding	+	0.9218	92.18%
Thyroid receptor binding	+	0.5877	58.77%
Glucocorticoid receptor binding	+	0.8204	82.04%
Aromatase binding	+	0.6932	69.32%
PPAR gamma	+	0.8792	87.92%
Honey bee toxicity	-	0.8910	89.10%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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
CHEMBL242	Q92731	Estrogen receptor beta	95.14%	98.35%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.16%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.54%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	86.86%	93.31%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.95%	96.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.42%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.17%	92.67%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.73%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.29%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.25%	97.79%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.75%	93.10%

Plants that contains it

• Selaginella tamariscina

Cross-Links

• PubChem: 90767663
• LOTUS: LTS0014993
• wikiData: Q105001519