Buddlejasaponin Ivb

Details

• Internal ID: 6087bb2d-c971-45de-8e03-303e19dbf03a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C48H78O18/c1-22-31(54)38(65-40-36(59)34(57)32(55)25(18-49)62-40)39(66-41-37(60)35(58)33(56)26(19-50)63-41)42(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
• InChI Key: CXSXBHMYYCPTHP-QZXFRBLOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -0.50
• H-Bond Acceptor: 18
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

• 152580-79-5
• Saikosaponin 1b
• BuddlejasaponinIvb
• Stellarinpin A; Clinodiside A
• HY-N2138
• s9074
• AKOS037515080
• CCG-270585
• MS-31760
• CS-0018689
• E80808

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7084	70.84%
Caco-2	-	0.8863	88.63%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7876	78.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	-	0.4367	43.67%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6962	69.62%
P-glycoprotein inhibitior	+	0.7474	74.74%
P-glycoprotein substrate	-	0.5191	51.91%
CYP3A4 substrate	+	0.7324	73.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8401	84.01%
CYP3A4 inhibition	-	0.9345	93.45%
CYP2C9 inhibition	-	0.8819	88.19%
CYP2C19 inhibition	-	0.8988	89.88%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.8923	89.23%
CYP2C8 inhibition	+	0.6811	68.11%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6252	62.52%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9065	90.65%
Skin irritation	-	0.6425	64.25%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7078	70.78%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6489	64.89%
Acute Oral Toxicity (c)	III	0.7434	74.34%
Estrogen receptor binding	+	0.7937	79.37%
Androgen receptor binding	+	0.7335	73.35%
Thyroid receptor binding	-	0.5484	54.84%
Glucocorticoid receptor binding	+	0.6398	63.98%
Aromatase binding	+	0.6389	63.89%
PPAR gamma	+	0.7553	75.53%
Honey bee toxicity	-	0.6916	69.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9174	91.74%

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	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.89%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.21%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.04%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.63%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.79%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.20%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.01%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.39%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.65%	92.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.47%	91.07%

Plants that contains it

• Stellaria media

Cross-Links

• PubChem: 91758420
• LOTUS: LTS0031585
• wikiData: Q104972096