Cryptostigmin II
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Cardiac Glycoside
| Canonical Smiles | OCC1O[C@@H](OC2C(C)OC(C(C2O)O)O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C37H56O15/c1-16-32(52-34-30(44)28(42)27(41)24(14-38)51-34)29(43)31(45)33(48-16)50-20-7-9-35(3)19(12-20)5-6-22-21(35)8-10-36(4)26(18-11-25(40)47-15-18)23(49-17(2)39)13-37(22,36)46/h11,16,19-24,26-34,38,41-46H,5-10,12-15H2,1-4H3/t16?,19-,20+,21?,22?,23+,24?,26+,27-,28?,29?,30+,31?,32?,33?,34+,35+,36-,37+/m1/s1 |
| InChIKey | HAPQAPVIZTWVQY-SDVITHPZSA-N |
| Formula | C37H56O15 |
| HBA | 15 |
| HBD | 7 |
| MW | 740.84 |
| Rotatable Bonds | 7 |
| TPSA | 231.13 |
| LogP | -0.18 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 740.36 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cryptostegia grandiflora | Apocynaceae | Plantae | 63468 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 740.84 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 740.84 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 740.84 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 740.84 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 740.84 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 740.84 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 740.84 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 740.84 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 740.84 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.62
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 0.5
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 833.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 67.02
- 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
- 0.73
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -20.91
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.39
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.52
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1514803.45
- Rat (Acute)
- 4.07
- Rat (Chronic Oral)
- 3.76
- Fathead Minnow
- 1919.43
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 166757.58
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.81
- Log(P)
- -0.23
- Log S
- -2.18
- Log(Vapor Pressure)
- -5421.06
- Melting Point
- 229.66
- pKa Acid
- -7.66
- pKa Basic
- 6.26
No predicted protein targets found for this compound.