Select a section from the left sidebar
Stavaroside H tetraacetate
- 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@]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(C1OC(=O)C)OC)OC(=O)C)C |
|---|---|
| InChI | InChI=1S/C51H78O20/c1-24(52)34-17-20-51(58)49(34,11)45(67-31(8)56)43(66-30(7)55)44-47(9)18-16-33(21-32(47)15-19-50(44,51)57)71-48(10)23-36(60-13)39(27(4)70-48)68-37-22-35(59-12)38(25(2)62-37)69-46-42(65-29(6)54)41(61-14)40(26(3)63-46)64-28(5)53/h15,25-27,33-46,57-58H,16-23H2,1-14H3/t25?,26?,27?,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?,43-,44?,45+,46?,47-,48?,49-,50-,51+/m0/s1 |
| InChIKey | JDYLZWNJKHZKFU-POIURNNISA-N |
| Formula | C51H78O20 |
| HBA | 20 |
| HBD | 2 |
| MW | 1011.17 |
| Rotatable Bonds | 14 |
| TPSA | 245.8 |
| LogP | 3.94 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 71 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 1010.51 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
Stavaroside H tetraacetate
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 1011.17 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 1011.17 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1011.17 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 1011.17 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1011.17 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 1011.17 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1011.17 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 20072.910
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2624042.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.320
- Plasma Protein Binding
- 71.28
- 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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.500
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -61032.210
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.290
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- 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
- -4762514718.370
- Rat (Acute)
- 5.250
- Rat (Chronic Oral)
- 12.440
- Fathead Minnow
- 6011667.070
- 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
- 535647010.080
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -279.570
- Log(P)
- 4.31
- Log S
- -5.22
- Log(Vapor Pressure)
- -17638496.03
- Melting Point
- 170.74
- pKa Acid
- -128443.41
- pKa Basic
- -1013.84