Scabiostellatoside H
- Family: Plantae - Caprifoliaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@H]([C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@]([C@@H](C4O[C@@H]4OC(C)[C@@H]([C@@H](C4O)O)O)O)(O)C(=O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C48H76O20/c1-21-28(52)30(54)32(56)37(64-21)66-34-35(58)48(62,40(59)60)20-63-39(34)67-36-24(51)17-43(4)26(44(36,5)19-50)10-11-46(7)27(43)9-8-22-23-16-42(2,3)12-14-47(23,15-13-45(22,46)6)41(61)68-38-33(57)31(55)29(53)25(18-49)65-38/h8,21,23-39,49-58,62H,9-20H2,1-7H3,(H,59,60)/t21?,23-,24+,25?,26+,27+,28-,29+,30-,31?,32?,33-,34?,35+,36-,37-,38-,39-,43-,44-,45+,46+,47-,48+/m0/s1 |
| InChIKey | SRYJCWHOGDMZMV-WEFNJTAUSA-N |
| Formula | C48H76O20 |
| HBA | 19 |
| HBD | 12 |
| MW | 973.12 |
| Rotatable Bonds | 9 |
| TPSA | 332.28 |
| LogP | -0.79 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 972.49 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Scabiosa stellata | Caprifoliaceae | Plantae | 596806 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 973.12 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 973.12 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 973.12 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 973.12 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 973.12 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 973.12 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 973.12 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 973.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.16
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 6025.47
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 788332.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.11
- Plasma Protein Binding
- 82.73
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -18330.67
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.46
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -1430789399.7
- Rat (Acute)
- 2.86
- Rat (Chronic Oral)
- 5.52
- Fathead Minnow
- 1806072.61
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 160919695.19
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -77.32
- Log(P)
- 1.52
- Log S
- -1.72
- Log(Vapor Pressure)
- -5298849.9
- Melting Point
- 270.05
- pKa Acid
- -38527.18
- pKa Basic
- -283.74