(23S,24S)-3-beta-23,24-trihydroxyspirosta-5,25(27)-dien-1-beta-yl-O-(4-O-acetyl-α-L-rhamnopyranosyl)-(1→2)-O-[beta-D-xylopyranosyl-(1→3)]-alpha-L-arabinopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Saponin
| Canonical Smiles | CC(=O)O[C@H]1C(C)O[C@H](C([C@H]1O)O)O[C@@H]1[C@@H](OC[C@@H](C1O[C@@H]1OC[C@H](C([C@@H]1O)O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(O2)OCC(=C)C(C1O)O)C |
|---|---|
| InChI | InChI=1S/C45H68O19/c1-17-14-58-45(39(55)31(17)50)18(2)30-28(64-45)13-25-23-8-7-21-11-22(47)12-29(44(21,6)24(23)9-10-43(25,30)5)61-42-38(63-41-35(54)33(52)36(19(3)59-41)60-20(4)46)37(27(49)16-57-42)62-40-34(53)32(51)26(48)15-56-40/h7,18-19,22-42,47-55H,1,8-16H2,2-6H3/t18-,19?,22+,23+,24-,25-,26+,27-,28-,29+,30-,31?,32?,33+,34-,35?,36-,37?,38-,39?,40-,41-,42-,43-,44-,45-/m0/s1 |
| InChIKey | ODFXBBXLHINDAH-LGPZSUQJSA-N |
| Formula | C45H68O19 |
| HBA | 19 |
| HBD | 9 |
| MW | 913.02 |
| Rotatable Bonds | 7 |
| TPSA | 282.21 |
| LogP | -1.1 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 912.44 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 913.02 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 913.02 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 913.02 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 913.02 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 913.02 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 913.02 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 913.02 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 913.02 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 913.02 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 2486.87
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 325787.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.72
- Plasma Protein Binding
- 76.81
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -7572.84
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.09
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.07
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -591290329.32
- Rat (Acute)
- 4.1
- Rat (Chronic Oral)
- 4.81
- Fathead Minnow
- 746383.88
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 66499962.94
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -20.8
- Log(P)
- 0.65
- Log S
- -2.75
- Log(Vapor Pressure)
- -2189651.48
- Melting Point
- 259.64
- pKa Acid
- -15874.32
- pKa Basic
- -103.15