26-[(beta-D-glucopyranosyl)- oxy]-3-beta-hydroxy-22-alpha-methoxyfurosta-5,25(27)-dien-1-beta-yl-O-alpha-L-rhamnopyranosyl-(1→2)-alpha-L-arabinopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Saponin
| Canonical Smiles | OC[C@@H]1O[C@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H](C([C@@H]2O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)O)O)C)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C45H72O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,20-21,23-42,46-55H,1,8-18H2,2-6H3/t20-,21?,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 | RXTMGHOBAFTZOU-DSEGVDTMSA-N |
| Formula | C45H72O18 |
| HBA | 18 |
| HBD | 10 |
| MW | 901.05 |
| Rotatable Bonds | 12 |
| TPSA | 276.14 |
| LogP | -0.65 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 63 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 900.47 |
| 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: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 901.05 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 2
Mol. Weight: 901.05 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 901.05 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 901.05 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC6CCCCO6
Level: 1
Mol. Weight: 901.05 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 901.05 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 901.05 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 901.05 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.45
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1359.220
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 178430.97
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.830
- Plasma Protein Binding
- 83.79
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.190
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -4145.490
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.150
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.310
- 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
- -323843671.450
- Rat (Acute)
- 4.170
- Rat (Chronic Oral)
- 4.780
- Fathead Minnow
- 408790.440
- 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
- 36419985.580
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -4.870
- Log(P)
- 0.96
- Log S
- -2.83
- Log(Vapor Pressure)
- -1199115.67
- Melting Point
- 243.62
- pKa Acid
- -8651.47
- pKa Basic
- -43.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7002 |