Caratuberside C
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CCC4C3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@H]3C(OC(=O)C)C)C)C2)C)OC([C@H]1O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(C)[C@H]([C@@H](C1O)OC)O)C |
|---|---|
| InChI | InChI=1S/C51H76O16/c1-26(60-30(5)52)34-19-21-51(56)35-17-16-32-22-33(18-20-49(32,6)36(35)23-39(50(34,51)7)65-47(55)31-14-12-11-13-15-31)64-40-24-37(57-8)44(28(3)61-40)66-41-25-38(58-9)45(29(4)62-41)67-48-43(54)46(59-10)42(53)27(2)63-48/h11-16,26-29,33-46,48,53-54,56H,17-25H2,1-10H3/t26?,27?,28?,29?,33-,34+,35?,36?,37+,38+,39+,40-,41-,42+,43?,44+,45+,46-,48-,49-,50-,51-/m0/s1 |
| InChIKey | AVAZXIOSUORKOF-NQJREROVSA-N |
| Formula | C51H76O16 |
| HBA | 16 |
| HBD | 3 |
| MW | 945.15 |
| Rotatable Bonds | 13 |
| TPSA | 196.36 |
| LogP | 5.4 |
| Number Rings | 8 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 944.51 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Caralluma species | Apocynaceae | Plantae | 197242 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 945.15 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 945.15 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 945.15 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 945.15 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 945.15 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 945.15 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCCC5
Level: 1
Mol. Weight: 945.15 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 945.15 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 945.15 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 945.15 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 945.15 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 945.15 g/mol
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 9409.170
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1230387.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.660
- Plasma Protein Binding
- 95.19
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.770
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -28617.090
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.440
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- 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
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -2233096906.670
- Rat (Acute)
- 5.070
- Rat (Chronic Oral)
- 6.620
- Fathead Minnow
- 2818814.570
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 251158212.930
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -117.130
- Log(P)
- 6.24
- Log S
- -5.88
- Log(Vapor Pressure)
- -8270390.39
- Melting Point
- 181.23
- pKa Acid
- -60181.67
- pKa Basic
- -467.08
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7815 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7815 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7052 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7052 |