16beta-acetoxy-3beta-hydroxy-14Hbeta-17Hbeta-pregn-5-en-15-one-3-O-beta-D-glucopyranosyl-(1→4)-beta-D-oleandropyranosyl-(1→4)-beta-D-canaropyranosyl-(1→4)-beta-D-cymaropyranosyl-(1→4)-beta-D-cymaropyranoside
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1CC(OC(C1OC1CC(O)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(CO)C(C(C1O)O)O)C)OC1C(OC)CC(OC1C)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C(=O)[C@@H]([C@H]2CC)OC(=O)C)C)C1)C |
|---|---|
| InChI | InChI=1S/C56H90O21/c1-12-33-53(71-29(6)58)46(61)44-32-14-13-30-19-31(15-17-55(30,7)34(32)16-18-56(33,44)8)72-41-21-36(64-9)51(26(3)68-41)76-43-22-37(65-10)50(27(4)69-43)75-40-20-35(59)49(25(2)67-40)74-42-23-38(66-11)52(28(5)70-42)77-54-48(63)47(62)45(60)39(24-57)73-54/h13,25-28,31-45,47-54,57,59-60,62-63H,12,14-24H2,1-11H3/t25?,26?,27?,28?,31-,32+,33+,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45?,47?,48?,49?,50?,51?,52?,53+,54?,55-,56+/m0/s1 |
| InChIKey | KLWQVIZETXOKLA-NHZPNSEQSA-N |
| Formula | C56H90O21 |
| HBA | 21 |
| HBD | 5 |
| MW | 1099.31 |
| Rotatable Bonds | 16 |
| TPSA | 264.51 |
| LogP | 3.37 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1098.6 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solenostemma argel | Apocynaceae | Plantae | 219273 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O=C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 5
Mol. Weight: 1099.31 g/mol
SMILES: O=C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 1099.31 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCC(OC3)OC4CCC(OC4)OC5CCCOC5
Level: 4
Mol. Weight: 1099.31 g/mol
SMILES: O=C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1099.31 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1099.31 g/mol
SMILES: O=C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1099.31 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1099.31 g/mol
SMILES: O=C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1099.31 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1099.31 g/mol
SMILES: O=C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 1099.31 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1099.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.66
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 1110461.620
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 145125008.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.580
- Plasma Protein Binding
- 66.4
- 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
- 4.100
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -3375280.180
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.780
- 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
- Safe
- T. Pyriformis
- -263394884958.590
- Rat (Acute)
- 4.630
- Rat (Chronic Oral)
- 567.050
- Fathead Minnow
- 332479741.390
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 29624618461.030
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -16451.690
- Log(P)
- 2.13
- Log S
- -4.85
- Log(Vapor Pressure)
- -975523580.06
- Melting Point
- 145.72
- pKa Acid
- -7108135.7
- pKa Basic
- -57168.19
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7549 |