Cryptostigmin IV
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Cardiac Glycoside
| Canonical Smiles | COC1CC(OC2C(O)CC(OC2C)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)OC(C1O[C@]1(O)OC(CO[C@]2(O)OC(CO)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C50H78O24/c1-21-42(71-36-16-30(64-6)43(22(2)68-36)74-50(63)45(60)41(58)39(56)33(73-50)20-66-49(62)44(59)40(57)38(55)32(18-51)72-49)29(53)15-35(67-21)70-26-9-11-46(4)25(14-26)7-8-28-27(46)10-12-47(5)37(24-13-34(54)65-19-24)31(69-23(3)52)17-48(28,47)61/h13,21-22,25-33,35-45,51,53,55-63H,7-12,14-20H2,1-6H3/t21?,22?,25-,26+,27?,28?,29?,30?,31+,32?,33?,35?,36?,37+,38-,39-,40?,41?,42?,43?,44+,45+,46+,47-,48+,49+,50-/m1/s1 |
| InChIKey | BJJAPHGUWXALPW-MWJQTASJSA-N |
| Formula | C50H78O24 |
| HBA | 24 |
| HBD | 11 |
| MW | 1063.15 |
| Rotatable Bonds | 13 |
| TPSA | 358.2 |
| LogP | -2.15 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 74 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 1062.49 |
| 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: O1CCCCC1OCC2CCCC(O2)OC3CCC(OC3)OC4CCC(OC4)OC(CC5)CC(CC6)C5C(CC7)C6C(C78)CCC8C9=CC(=O)OC9
Level: 5
Mol. Weight: 1063.15 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC3CCC(OC3)OC4CCC(OC4)OC(C5)CCC6C5CCC7C6CCC(C78)CCC8
Level: 4
Mol. Weight: 1063.15 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 1063.15 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1063.15 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1063.15 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC3CCC(OC3)OC4CCCOC4
Level: 3
Mol. Weight: 1063.15 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1063.15 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 2
Mol. Weight: 1063.15 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC3CCCOC3
Level: 2
Mol. Weight: 1063.15 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1063.15 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1063.15 g/mol
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CCCC5
Level: 1
Mol. Weight: 1063.15 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1063.15 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1063.15 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4
Level: 0
Mol. Weight: 1063.15 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1063.15 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 1063.15 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.73
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 202056.340
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 26407310.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- 47.03
- 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
- 0.570
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -614169.810
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.800
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.050
- 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
- -47927992752.710
- Rat (Acute)
- 4.010
- Rat (Chronic Oral)
- 102.600
- Fathead Minnow
- 60498867.730
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 5390564467.550
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -2985.850
- Log(P)
- -1.51
- Log S
- -1.83
- Log(Vapor Pressure)
- -177508486.97
- Melting Point
- 197.56
- pKa Acid
- -1293338.27
- pKa Basic
- -10386.2