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Stavaroside H diacetate
- 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](O)[C@@H](O)[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/C47H74O18/c1-22(48)30-15-18-47(54)45(30,9)41(52)34(51)40-43(7)16-14-29(19-28(43)13-17-46(40,47)53)65-44(8)21-32(56-11)36(25(4)64-44)62-33-20-31(55-10)35(23(2)58-33)63-42-39(61-27(6)50)38(57-12)37(24(3)59-42)60-26(5)49/h13,23-25,29-42,51-54H,14-21H2,1-12H3/t23?,24?,25?,29-,30-,31?,32?,33?,34-,35?,36?,37?,38?,39?,40?,41+,42?,43-,44?,45-,46-,47+/m0/s1 |
| InChIKey | MRIZZLWTURDJGV-QIXHSADJSA-N |
| Formula | C47H74O18 |
| HBA | 18 |
| HBD | 4 |
| MW | 927.09 |
| Rotatable Bonds | 12 |
| TPSA | 233.66 |
| LogP | 2.79 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 926.49 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stapelia variegata | Apocynaceae | Plantae | 141497 |
Showing of synonyms
Stavaroside H diacetate
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7
Level: 3
Mol. Weight: 927.09 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6
Level: 2
Mol. Weight: 927.09 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 927.09 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 927.09 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 927.09 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 927.09 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 927.09 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.67
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 1477.800
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 193884.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.510
- Plasma Protein Binding
- 70.91
- 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
- 4.030
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -4511.530
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.420
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.190
- 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
- -351894100.170
- Rat (Acute)
- 5.040
- Rat (Chronic Oral)
- 3.760
- Fathead Minnow
- 444198.240
- 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
- 39575093.190
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -5.690
- Log(P)
- 2.96
- Log S
- -3.84
- Log(Vapor Pressure)
- -1303080.81
- Melting Point
- 174.3
- pKa Acid
- -9417.93
- pKa Basic
- -51.81
No predicted protein targets found for this compound.