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Buddlejasaponin IV
- Family: Plantae - Scrophulariaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Saikosaponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1 |
| InChIKey | IRJDRINEGANBIK-ARKKLDSOSA-N |
| Formula | C48H78O18 |
| HBA | 18 |
| HBD | 11 |
| MW | 943.13 |
| Rotatable Bonds | 9 |
| TPSA | 287.14 |
| LogP | -0.4 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 66 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 942.52 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Verbascum thapisforme | Scrophulariaceae | Plantae | 39257 |
Showing of synonyms
Buddlejasaponin IV
139523-30-1
Saikosaponin 1
HZ7J643R5F
BUDDLEOGLUCOSIDE IV
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-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
Beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-6-deoxy-
(3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-.BETA.-D-GALACTOPYRANOSIDE
.BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.BETA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-
(2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-5-hydroxy-2-(((1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-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
(3BETA,4ALPHA,16BETA)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-BETA-D-GLUCOPYRANOSYL-(1->2)-O-(BETA-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-BETA-D-GALACTOPYRANOSIDE
BETA-D-GALACTOPYRANOSIDE, (3BETA,4ALPHA,16BETA)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL O-BETA-D-GLUCOPYRANOSYL-(1->2)-O-(BETA-D-GLUCOPYRANOSYL-(1->3))-6-DEOXY-
UNII-HZ7J643R5F
CHEMBL510087
DTXSID901315819
AKOS040760309
FS-9816
DA-71805
HY-125131
CS-0089422
No compound-protein relationship available.
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 943.13 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 943.13 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 943.13 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 943.13 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 943.13 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 943.13 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 4412.290
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 577484.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.830
- Plasma Protein Binding
- 86.99
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.480
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -13422.540
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.160
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1048104253.720
- Rat (Acute)
- 3.660
- Rat (Chronic Oral)
- 4.170
- Fathead Minnow
- 1323013.730
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 117878684.600
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -48.270
- Log(P)
- 1.41
- Log S
- -2.59
- Log(Vapor Pressure)
- -3881506.78
- Melting Point
- 223.31
- pKa Acid
- -28195.99
- pKa Basic
- -200.67
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7711 |