Septemfidoside
- Family: Plantae - Caprifoliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Bisiridoid
| Canonical Smiles | OCC1O[C@@H](O[C@@H]2OC=C(C3C2[C@@H](C)[C@H](C3)O)C(=O)OC[C@H](C2[C@H](OC=C3[C@]2(O)CCOC3=O)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C32H46O21/c1-10-14(35)4-11-12(7-48-28(18(10)11)52-30-24(41)22(39)20(37)16(5-33)50-30)26(43)47-9-15(36)19-29(49-8-13-27(44)46-3-2-32(13,19)45)53-31-25(42)23(40)21(38)17(6-34)51-31/h7-8,10-11,14-25,28-31,33-42,45H,2-6,9H2,1H3/t10-,11?,14-,15+,16?,17?,18?,19?,20+,21+,22-,23-,24?,25?,28-,29+,30-,31-,32+/m0/s1 |
| InChIKey | WKWUCUUUPMTTOU-LYZYCZQHSA-N |
| Formula | C32H46O21 |
| HBA | 21 |
| HBD | 11 |
| MW | 766.7 |
| Rotatable Bonds | 10 |
| TPSA | 330.51 |
| LogP | -6.07 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 766.25 |
| 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(C(C23)CCC2)OC=C3C(=O)OCCC(C(C4=5)CCOC4=O)C(OC5)OC6CCCCO6
Level: 3
Mol. Weight: 766.7 g/mol
SMILES: O=C1OCCC(C1=2)C(COC2)CCOC(=O)C3=COC(C(C34)CCC4)OC5CCCCO5
Level: 2
Mol. Weight: 766.7 g/mol
SMILES: C1CCC(C12)COC=C2C(=O)OCCC(C(C3=4)CCOC3=O)C(OC4)OC5CCCCO5
Level: 2
Mol. Weight: 766.7 g/mol
SMILES: C1CCC(C12)COC=C2C(=O)OCCC(COC3)C(C=34)CCOC4=O
Level: 1
Mol. Weight: 766.7 g/mol
SMILES: O=C1OCCC(C1=2)CC(OC2)OC3CCCCO3
Level: 1
Mol. Weight: 766.7 g/mol
SMILES: C1CCC(C12)C(OC=C2)OC3CCCCO3
Level: 1
Mol. Weight: 766.7 g/mol
SMILES: C1OCCC(C=12)CCOC2=O
Level: 0
Mol. Weight: 766.7 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 766.7 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 766.7 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.65
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 2.59
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1165.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.78
- Plasma Protein Binding
- 35.6
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -29.9
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.51
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.01
- 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
- -2114969.09
- Rat (Acute)
- 3.19
- Rat (Chronic Oral)
- 4.75
- Fathead Minnow
- 2676.93
- 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
- 232619.35
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1.74
- Log(P)
- -4.39
- Log S
- -0.86
- Log(Vapor Pressure)
- -7586.17
- Melting Point
- 217.85
- pKa Acid
- -17.92
- pKa Basic
- 3.02