(23S,24S)-spirost-5,25(27)-diene-1beta,3beta,21,23,24-pentol 1-O-alpha-L-rhamnopyranosyl-(1→2)-{beta-D-xylopyranosyl-(1→3)}-alpha-L-arabinopyranoside-24-O-beta-D-fucopyranoside
- Family: Plantae - Ruscaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | O[C@H]1C[C@@H](O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](OC[C@@H]([C@H]2O)O)O[C@@H]2[C@H](O)CO[C@@H]([C@H]2O)O)[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H]3C2[C@H](O)[C@@]2(O3)OCC(=C)[C@@H]([C@H]2O)O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)C)C1)C |
|---|---|
| InChI | InChI=1S/C48H74O23/c1-16-13-64-48(41(60)36(16)68-43-33(56)31(54)29(52)17(2)65-43)40(59)28-26(71-48)12-23-21-7-6-19-10-20(49)11-27(47(19,5)22(21)8-9-46(23,28)4)67-37-18(3)66-44(34(57)32(37)55)70-39-30(53)24(50)14-63-45(39)69-38-25(51)15-62-42(61)35(38)58/h6,17-18,20-45,49-61H,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+,44+,45+,46-,47-,48-/m0/s1 |
| InChIKey | QZKQZMLUUKILDV-LWHNMPKNSA-N |
| Formula | C48H74O23 |
| HBA | 23 |
| HBD | 13 |
| MW | 1019.1 |
| Rotatable Bonds | 8 |
| TPSA | 355.29 |
| LogP | -4.1 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 71 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.92 |
| Exact Mass | 1018.46 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Beaucarnea recurvata | Ruscaceae | Plantae | 39519 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8CCC(OC8)OC9C(OCCC9)OC1CCOCC1
Level: 4
Mol. Weight: 1019.1 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8CCC(OC8)OC9CCCOC9
Level: 3
Mol. Weight: 1019.1 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCC(OC7)OC8C(OCCC8)OC9CCOCC9
Level: 3
Mol. Weight: 1019.1 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8CCCOC8
Level: 2
Mol. Weight: 1019.1 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCC(OC7)OC8CCCOC8
Level: 2
Mol. Weight: 1019.1 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCOCC3
Level: 2
Mol. Weight: 1019.1 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7
Level: 1
Mol. Weight: 1019.1 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCOC7
Level: 1
Mol. Weight: 1019.1 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1019.1 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1019.1 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 1019.1 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1019.1 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.55
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 79911.79
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 10444405.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.72
- Plasma Protein Binding
- 67.04
- 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
- 1.47
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -242907.23
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.14
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -18956091607.89
- Rat (Acute)
- 4.12
- Rat (Chronic Oral)
- 40.36
- Fathead Minnow
- 23928030.06
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 2132030373.93
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1173.12
- Log(P)
- -1.34
- Log S
- -2.13
- Log(Vapor Pressure)
- -70206458.54
- Melting Point
- 264.24
- pKa Acid
- -511469.88
- pKa Basic
- -4100.45
No predicted protein targets found for this compound.