Buddlejasaponin I
- 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[C@@H]2O[C@@H](C)[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/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58)18-52(51,54)8/h10,14,23-47,55-67H,9,11-13,15-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1 |
| InChIKey | BIGBIRHBEOQTAL-YHUBRDCXSA-N |
| Formula | C54H88O22 |
| HBA | 22 |
| HBD | 13 |
| MW | 1089.28 |
| Rotatable Bonds | 11 |
| TPSA | 346.06 |
| LogP | -1.55 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 76 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 1088.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Verbascum thapisforme | Scrophulariaceae | Plantae | 39257 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(C7OC8CCCCO8)OC(OC9)CCC9OC1CCCCO1
Level: 4
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9
Level: 3
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1089.28 g/mol
SMILES: C1CCCC(C1C234)(CO4)CCC3C5C(C=C2)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 1089.28 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1089.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 699962.800
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 91477796.15
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.750
- Plasma Protein Binding
- 80.1
- 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
- 0.940
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2127558.340
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.180
- 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
- -166027812423.950
- Rat (Acute)
- 3.920
- Rat (Chronic Oral)
- 355.850
- Fathead Minnow
- 209574826.430
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 18673520584.190
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -10366.010
- Log(P)
- -0.1
- Log S
- -2.57
- Log(Vapor Pressure)
- -614909348.65
- Melting Point
- 189.78
- pKa Acid
- -4480484.84
- pKa Basic
- -36032.11
No predicted protein targets found for this compound.