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Stavaroside G
- 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@]3([C@]4(O)CC[C@@]3(O)C(OC(=O)C)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C |
|---|---|
| InChI | InChI=1S/C47H76O18/c1-23-36(50)40(57-12)37(51)41(59-23)63-38-24(2)58-35(20-31(38)55-10)62-39-25(3)64-43(8,22-32(39)56-11)65-30-14-15-42(7)29(19-30)13-16-46(53)33(42)21-34(61-28(6)49)44(9)45(52,17-18-47(44,46)54)26(4)60-27(5)48/h13,23-26,30-41,50-54H,14-22H2,1-12H3/t23?,24?,25?,26?,30-,31?,32?,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-,43?,44+,45+,46-,47+/m0/s1 |
| InChIKey | HDQRRXOXIHAPET-AVHHVPGESA-N |
| Formula | C47H76O18 |
| HBA | 18 |
| HBD | 5 |
| MW | 929.11 |
| Rotatable Bonds | 12 |
| TPSA | 236.82 |
| LogP | 2.73 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 928.5 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
Stavaroside G
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 929.11 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 929.11 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 929.11 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 929.11 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 929.11 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 929.11 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 929.11 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.83
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 1395.130
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 183067.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.580
- Plasma Protein Binding
- 68.95
- 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
- 4.240
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -4259.150
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.810
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.450
- 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
- -332261535.410
- Rat (Acute)
- 4.880
- Rat (Chronic Oral)
- 3.510
- Fathead Minnow
- 419417.050
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 37366973.890
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -5.030
- Log(P)
- 3.35
- Log S
- -3.73
- Log(Vapor Pressure)
- -1230376.84
- Melting Point
- 194.59
- pKa Acid
- -8885.13
- pKa Basic
- -48.01