Select a section from the left sidebar
Saikosaponine v-1
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OC[C@@H](C([C@@H](COC(=O)[C@]1(C)CC[C@]2(C(=C3C=C[C@H]4[C@@](C3C[C@H]2O)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C1)CO)O)O)O |
|---|---|
| InChI | InChI=1S/C46H74O19/c1-21-32(54)38(65-39-36(58)35(57)34(56)27(17-48)63-39)37(59)40(62-21)64-31-9-11-44(4)28-7-6-22-23(43(28,3)10-8-29(44)45(31,5)19-49)14-30(53)46(20-50)13-12-42(2,15-24(22)46)41(60)61-18-26(52)33(55)25(51)16-47/h6-7,21,23,25-40,47-59H,8-20H2,1-5H3/t21-,23?,25+,26-,27-,28+,29-,30-,31+,32+,33?,34-,35+,36-,37-,38+,39?,40+,42-,43+,44-,45+,46-/m1/s1 |
| InChIKey | FPBFKIPZWCUDIJ-IIVHOMOJSA-N |
| Formula | C46H74O19 |
| HBA | 19 |
| HBD | 13 |
| MW | 931.08 |
| Rotatable Bonds | 13 |
| TPSA | 326.21 |
| LogP | -2.11 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 930.48 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bupleurum spinosum | Apiaceae | Plantae | 199135 |
Showing of synonyms
Saikosaponine v-1
No compound-protein relationship available.
SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 931.08 g/mol
SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 931.08 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 931.08 g/mol
SMILES: C1CCCC(C1=C23)CCC3C4C(C=C2)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 931.08 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 931.08 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1820.52
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 238769.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.67
- Plasma Protein Binding
- 78.15
- 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
- Non-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
- 2.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -5547.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.35
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.07
- 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
- -433354456.35
- Rat (Acute)
- 4.03
- Rat (Chronic Oral)
- 4.89
- Fathead Minnow
- 547025.57
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 48735951.67
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -12.06
- Log(P)
- -0.78
- Log S
- -2.03
- Log(Vapor Pressure)
- -1604682.58
- Melting Point
- 252.7
- pKa Acid
- -11601.29
- pKa Basic
- -69.08
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8890 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 3 | 0.7654 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7372 |
| Small heat shock protein StHsp14.0 | Q970D9 | Q970D9_SULTO | Sulfurisphaera tokodaii | 3 | 0.7004 |