Acospectoside A
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | CO[C@H]1[C@H](O)C(O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)OC(=O)C)C)CC[C@]2([C@]4(O)CC[C@@H]2C2=CC(=O)OC2)C)O[C@H](C1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20+,21+,22+,23-,24+,25+,26+,28+,29-,30+,31-,32?,33-,34-,35?,36+,37-,38-/m0/s1 |
| InChIKey | HATHCGZLFZKPMV-JMKMTXIBSA-N |
| Formula | C38H58O15 |
| HBA | 15 |
| HBD | 6 |
| MW | 754.87 |
| Rotatable Bonds | 8 |
| TPSA | 220.13 |
| LogP | 0.48 |
| 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 | Acokanthera oblongifolia | Apocynaceae | Plantae | 52820 |
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)
- -6.35
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 5.400
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1451.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.700
- Plasma Protein Binding
- 80.72
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.830
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -36.490
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.390
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.780
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Toxic
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2637357.790
- Rat (Acute)
- 4.170
- Rat (Chronic Oral)
- 3.640
- Fathead Minnow
- 3334.930
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 293226.830
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.000
- Log(P)
- -0.08
- Log S
- -2.51
- Log(Vapor Pressure)
- -9553.72
- Melting Point
- 227.19
- pKa Acid
- -33.5
- pKa Basic
- 4.86