KadsufolinB

Details

• Internal ID: 3cdb1d6b-b313-4e44-8700-45fe77b25009
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8R,9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate
• InChI: InChI=1S/C26H34O8/c1-13-10-16-11-18(28-4)23(30-6)25(32-8)20(16)21-17(22(14(13)2)34-15(3)27)12-19(29-5)24(31-7)26(21)33-9/h11-14,22H,10H2,1-9H3/t13-,14-,22-/m1/s1
• InChI Key: ISLQVAYBODUVGJ-XDEPDNQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₈
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.22536804 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• KadsufolinB
• Kadsufolin B

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8342	83.42%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6194	61.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9697	96.97%
P-glycoprotein inhibitior	+	0.7902	79.02%
P-glycoprotein substrate	-	0.7119	71.19%
CYP3A4 substrate	+	0.6146	61.46%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.7623	76.23%
CYP3A4 inhibition	-	0.7823	78.23%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.9046	90.46%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	+	0.9101	91.01%
CYP2C8 inhibition	+	0.4932	49.32%
CYP inhibitory promiscuity	-	0.7085	70.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.5190	51.90%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.7897	78.97%
Skin irritation	-	0.7540	75.40%
Skin corrosion	-	0.9839	98.39%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6985	69.85%
Micronuclear	-	0.5408	54.08%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.9040	90.40%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8246	82.46%
Acute Oral Toxicity (c)	II	0.4107	41.07%
Estrogen receptor binding	+	0.8547	85.47%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	+	0.7310	73.10%
Glucocorticoid receptor binding	+	0.8339	83.39%
Aromatase binding	-	0.6415	64.15%
PPAR gamma	+	0.7041	70.41%
Honey bee toxicity	-	0.7535	75.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5304	53.04%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	93.71%	95.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.73%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.60%	95.89%
CHEMBL2535	P11166	Glucose transporter	88.20%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.99%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.58%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.83%	97.21%
CHEMBL2056	P21728	Dopamine D1 receptor	84.82%	91.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL261	P00915	Carbonic anhydrase I	84.02%	96.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.89%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.68%	92.94%

Plants that contains it

• Kadsura oblongifolia

Cross-Links

• PubChem: 53349075
• LOTUS: LTS0027805
• wikiData: Q105119619