schisantherin P

Details

• Internal ID: e37bf507-c0b2-4302-a84c-96d508d63b58
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (11S,12R,13S,14S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene-11,14-diol
• SMILES (Canonical): CC1C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C4C1O)OCO5)OC)OC)OCO3)O)C
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1O)OCO5)OC)OC)OCO3)O)C
• InChI: InChI=1S/C22H24O8/c1-9-10(2)18(24)12-6-14-20(30-8-28-14)22(26-4)16(12)15-11(17(9)23)5-13-19(21(15)25-3)29-7-27-13/h5-6,9-10,17-18,23-24H,7-8H2,1-4H3/t9-,10+,17-,18-/m0/s1
• InChI Key: PGQCSEUUYHHWGA-JXDQDEQISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL517654

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9561	95.61%
Caco-2	+	0.6430	64.30%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6715	67.15%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8331	83.31%
P-glycoprotein inhibitior	-	0.5309	53.09%
P-glycoprotein substrate	-	0.9320	93.20%
CYP3A4 substrate	-	0.5457	54.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3542	35.42%
CYP3A4 inhibition	+	0.5710	57.10%
CYP2C9 inhibition	+	0.7965	79.65%
CYP2C19 inhibition	+	0.8176	81.76%
CYP2D6 inhibition	+	0.5343	53.43%
CYP1A2 inhibition	-	0.6166	61.66%
CYP2C8 inhibition	-	0.8514	85.14%
CYP inhibitory promiscuity	+	0.8549	85.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9208	92.08%
Carcinogenicity (trinary)	Non-required	0.3663	36.63%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9160	91.60%
Skin irritation	-	0.8142	81.42%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.5882	58.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4423	44.23%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7245	72.45%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8267	82.67%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	+	0.7887	78.87%
Androgen receptor binding	+	0.5770	57.70%
Thyroid receptor binding	+	0.7087	70.87%
Glucocorticoid receptor binding	+	0.7524	75.24%
Aromatase binding	+	0.5413	54.13%
PPAR gamma	+	0.7939	79.39%
Honey bee toxicity	-	0.8797	87.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9213	92.13%

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	97.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.93%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.70%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.35%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.93%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 44567625
• LOTUS: LTS0003280
• wikiData: Q105208587