Stavaroside K
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1CC(C)(O[C@H]2CC[C@]3(C(=CC[C@@]4(C3[C@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@H]3C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O[C@]1(O)OC(CO)[C@H](C([C@@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C58H86O24/c1-27(60)35-19-22-57(68)55(35,8)50(78-51(66)32-15-13-12-14-16-32)47(75-31(5)61)48-53(6)20-18-34(23-33(53)17-21-56(48,57)67)80-54(7)25-37(71-10)44(30(4)79-54)76-39-24-36(70-9)43(28(2)73-39)77-52-42(64)46(72-11)45(29(3)74-52)82-58(69)49(65)41(63)40(62)38(26-59)81-58/h12-17,28-30,34-50,52,59,62-65,67-69H,18-26H2,1-11H3/t28?,29?,30?,34-,35-,36?,37?,38?,39?,40+,41?,42?,43?,44?,45?,46?,47-,48?,49-,50+,52?,53-,54?,55-,56-,57+,58+/m0/s1 |
| InChIKey | KFIOUALHQGZJJT-VTPAIENLSA-N |
| Formula | C58H86O24 |
| HBA | 24 |
| HBD | 8 |
| MW | 1167.3 |
| Rotatable Bonds | 16 |
| TPSA | 333.04 |
| LogP | 1.23 |
| Number Rings | 9 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 82 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 1166.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9
Level: 5
Mol. Weight: 1167.3 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 1167.3 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8
Level: 4
Mol. Weight: 1167.3 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1167.3 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1167.3 g/mol
SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1167.3 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 1167.3 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1167.3 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1167.3 g/mol
SMILES: c1ccccc1C(=O)OC(C(C23)CCC2)CC4C3CC=C5C4CCCC5
Level: 1
Mol. Weight: 1167.3 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1167.3 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1167.3 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 1167.3 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1167.3 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 1167.3 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.17
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 644463391.190
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 84223737610.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.660
- Plasma Protein Binding
- 65.37
- 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
- Inhibitor
Excretion
- Clearance
- 2.950
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1958853165.280
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -800.400
- Liver Injury II
- Toxic
- 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
- -152862015977221.844
- Rat (Acute)
- 4.670
- Rat (Chronic Oral)
- 327877.380
- Fathead Minnow
- 192955821060.810
- 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
- 17192739960670.270
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -9557433.170
- Log(P)
- -1109.96
- Log S
- -3.28
- Log(Vapor Pressure)
- -566148221770.64
- Melting Point
- -169153.28
- pKa Acid
- -4125283173.16
- pKa Basic
- -33187760.79
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8458 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8458 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7523 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7523 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7485 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7485 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7445 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7445 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7351 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7351 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7224 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7224 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7177 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 2 | 0.7177 |
| Beta-glucosidase | Q8T0W7 | Q8T0W7_9NEOP | Neotermes koshunensis | 3 | 0.7163 |
| Beta-glucosidase | Q8T0W7 | Q8T0W7_9NEOP | Neotermes koshunensis | 3 | 0.7163 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7136 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7136 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7106 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7106 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7103 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7103 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7078 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7078 |