(23S,24S)-3-beta-23,24-Trihydroxyspirosta-5,25(27)-dien-1-beta-yl-O-alpha-L-rham nopyrano syl)- (1→2)-O-[beta-D-xylopyranosyl-(1→3)]-alpha-L-ara binopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Saponin
| Canonical Smiles | O[C@H]1C[C@@H](O[C@@H]2OC[C@@H](C([C@@H]2O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)O[C@@H]2OC[C@H](C([C@@H]2O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)C(C2O)O)C)C1)C |
|---|---|
| InChI | InChI=1S/C43H66O18/c1-16-13-56-43(37(53)29(16)47)17(2)28-26(61-43)12-23-21-7-6-19-10-20(44)11-27(42(19,5)22(21)8-9-41(23,28)4)58-40-36(60-39-34(52)32(50)30(48)18(3)57-39)35(25(46)15-55-40)59-38-33(51)31(49)24(45)14-54-38/h6,17-18,20-40,44-53H,1,7-15H2,2-5H3/t17-,18?,20+,21+,22-,23-,24+,25-,26-,27+,28-,29?,30-,31?,32-,33-,34?,35?,36-,37?,38-,39-,40-,41-,42-,43-/m0/s1 |
| InChIKey | BTPXTFRSIGTXMO-YHULUEQDSA-N |
| Formula | C43H66O18 |
| HBA | 18 |
| HBD | 10 |
| MW | 870.98 |
| Rotatable Bonds | 6 |
| TPSA | 276.14 |
| LogP | -1.68 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 61 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 870.42 |
| 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: 870.98 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 870.98 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 870.98 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 870.98 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 870.98 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 870.98 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 870.98 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 870.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 870.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 673.34
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 88783.38
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.79
- Plasma Protein Binding
- 73.3
- 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
- 1.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -2060.07
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.26
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.51
- Micronucleos
- Safe
- 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
- -161137827.16
- Rat (Acute)
- 3.99
- Rat (Chronic Oral)
- 4.96
- Fathead Minnow
- 203408.49
- 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
- 18120067.99
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.19
- Log(P)
- 0.23
- Log S
- -2.58
- Log(Vapor Pressure)
- -596518.88
- Melting Point
- 259.23
- pKa Acid
- -4269.58
- pKa Basic
- -3.53
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7361 |