Cryptostigmin III
- 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)CC)C)C)[C@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C38H58O15/c1-5-25(40)51-23-14-38(47)22-7-6-19-13-20(8-10-36(19,3)21(22)9-11-37(38,4)27(23)18-12-26(41)48-16-18)50-34-32(46)30(44)33(17(2)49-34)53-35-31(45)29(43)28(42)24(15-39)52-35/h12,17,19-24,27-35,39,42-47H,5-11,13-16H2,1-4H3/t17?,19-,20+,21?,22?,23+,24?,27+,28-,29?,30?,31+,32?,33?,34?,35+,36+,37-,38+/m1/s1 |
| InChIKey | XRXCJPMZYAWJHD-JJGULWAKSA-N |
| Formula | C38H58O15 |
| HBA | 15 |
| HBD | 7 |
| MW | 754.87 |
| Rotatable Bonds | 8 |
| TPSA | 231.13 |
| LogP | 0.21 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 53 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 754.38 |
| 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: 754.87 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 754.87 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 754.87 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 754.87 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 754.87 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 754.87 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 754.87 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 754.87 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 754.87 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.58
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 5.23
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1457.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.75
- Plasma Protein Binding
- 69.33
- 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
- 0.88
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -36.82
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.51
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.33
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2647095.49
- Rat (Acute)
- 4.02
- Rat (Chronic Oral)
- 3.78
- Fathead Minnow
- 3348.5
- 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
- 294141.73
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.1
- Log(P)
- 0.33
- Log S
- -2.28
- Log(Vapor Pressure)
- -9602.03
- Melting Point
- 220.15
- pKa Acid
- -33.55
- pKa Basic
- 6.59
No predicted protein targets found for this compound.