26-[( beta-D-glucopyranosyl) oxy]-3-beta-22-alpha-dihydroxyfurosta-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(O)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/C44H70O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,19-20,22-41,45-55H,1,7-17H2,2-5H3/t19-,20?,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,32?,33-,34-,35+,36-,37?,38-,39-,40-,41-,42-,43-,44+/m0/s1 |
| InChIKey | OJLHRIIQKALEKU-RPJLRTSTSA-N |
| Formula | C44H70O18 |
| HBA | 18 |
| HBD | 11 |
| MW | 887.03 |
| Rotatable Bonds | 11 |
| TPSA | 287.14 |
| LogP | -1.3 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 886.46 |
| 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: 887.03 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 2
Mol. Weight: 887.03 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 887.03 g/mol
SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 887.03 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5OC6CCCCO6
Level: 1
Mol. Weight: 887.03 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 887.03 g/mol
SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5
Level: 0
Mol. Weight: 887.03 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 887.03 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.46
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 770.480
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 101496.15
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.770
- Plasma Protein Binding
- 81.57
- 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
- 1.960
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2356.130
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.160
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.460
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -184210622.510
- Rat (Acute)
- 4.290
- Rat (Chronic Oral)
- 4.730
- Fathead Minnow
- 232533.420
- 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
- 20715058.910
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 0.890
- Log(P)
- 0.3
- Log S
- -2.64
- Log(Vapor Pressure)
- -681957.17
- Melting Point
- 242.59
- pKa Acid
- -4883.44
- pKa Basic
- -4.9
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8443 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7544 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 3 | 0.7364 |