Select a section from the left sidebar
Stavaroside D
- 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)/C(=C/C)/C)[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 |
|---|---|
| InChI | InChI=1S/C50H78O18/c1-14-24(2)44(55)66-43-41(63-29(7)52)42-46(8)18-16-31(21-30(46)15-19-49(42,56)50(57)20-17-32(25(3)51)48(43,50)10)68-47(9)23-34(59-12)39(28(6)67-47)64-35-22-33(58-11)38(27(5)61-35)65-45-37(54)40(60-13)36(53)26(4)62-45/h14-15,26-28,31-43,45,53-54,56-57H,16-23H2,1-13H3/b24-14+/t26?,27?,28?,31-,32-,33?,34?,35?,36?,37?,38?,39?,40?,41-,42?,43+,45?,46-,47?,48-,49-,50+/m0/s1 |
| InChIKey | HECUMOYRHNXUPU-XRTGMVLYSA-N |
| Formula | C50H78O18 |
| HBA | 18 |
| HBD | 4 |
| MW | 967.16 |
| Rotatable Bonds | 13 |
| TPSA | 233.66 |
| LogP | 3.74 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 966.52 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
Stavaroside D
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 967.16 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 967.16 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 967.16 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 967.16 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 967.16 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 967.16 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 967.16 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 6243.920
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 816747.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.550
- Plasma Protein Binding
- 79.67
- 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
- 5.260
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -18996.240
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.360
- 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
- -1482359271.950
- Rat (Acute)
- 4.990
- Rat (Chronic Oral)
- 5.150
- Fathead Minnow
- 1871169.490
- 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
- 166720836.950
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -76.120
- Log(P)
- 4.07
- Log S
- -4.46
- Log(Vapor Pressure)
- -5489938.35
- Melting Point
- 191.52
- pKa Acid
- -39922.3
- pKa Basic
- -296.8