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Stavaroside B
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Pregnane Glycoside
| Canonical Smiles | COC1CC(C)(O[C@H]2CC[C@]3(C(=CC[C@@]4(C3C[C@@H](OC(=O)/C(=C\C)/C)[C@]3([C@]4(O)CC[C@@]3(O)C(OC(=O)/C(=C/C)/C)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C |
|---|---|
| InChI | InChI=1S/C53H84O18/c1-15-27(3)45(56)66-32(8)51(58)21-22-53(60)50(51,11)38(67-46(57)28(4)16-2)25-37-48(9)19-18-34(23-33(48)17-20-52(37,53)59)71-49(10)26-36(62-13)43(31(7)70-49)68-39-24-35(61-12)42(30(6)64-39)69-47-41(55)44(63-14)40(54)29(5)65-47/h15-17,29-32,34-44,47,54-55,58-60H,18-26H2,1-14H3/b27-15+,28-16-/t29?,30?,31?,32?,34-,35?,36?,37?,38+,39?,40?,41?,42?,43?,44?,47?,48-,49?,50+,51+,52-,53+/m0/s1 |
| InChIKey | NSBQSYNOPXEGHY-JSFIMCGVSA-N |
| Formula | C53H84O18 |
| HBA | 18 |
| HBD | 5 |
| MW | 1009.24 |
| Rotatable Bonds | 14 |
| TPSA | 236.82 |
| LogP | 4.62 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 71 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 1008.57 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
Stavaroside B
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1009.24 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1009.24 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1009.24 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1009.24 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1009.24 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 1009.24 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1009.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.63
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 25235.700
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 3298760.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.620
- Plasma Protein Binding
- 79.06
- 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
- 5.430
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -76722.160
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.750
- 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
- -5987092054.010
- Rat (Acute)
- 4.670
- Rat (Chronic Oral)
- 14.210
- Fathead Minnow
- 7557438.370
- 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
- 673378243.960
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -356.760
- Log(P)
- 5.95
- Log S
- -4.77
- Log(Vapor Pressure)
- -22173907.76
- Melting Point
- 184.87
- pKa Acid
- -161486.09
- pKa Basic
- -1282.34