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1beta-hydroxy-kryptogenin-1-O-alpha-L-rhamnopyranosyl-(1→2)-alpha-L-arabinopyranoside
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | OC[C@@H](CCC(=O)[C@H](C1C(=O)CC2C1(C)CCC1C2CC=C2C1(C)[C@@H](C[C@@H](C2)O)OC1OCC(C(C1OC1OC(C)C(C(C1O)O)O)O)O)C)C |
|---|---|
| InChI | InChI=1S/C38H60O13/c1-17(15-39)6-9-25(41)18(2)29-26(42)14-24-22-8-7-20-12-21(40)13-28(38(20,5)23(22)10-11-37(24,29)4)50-36-34(31(45)27(43)16-48-36)51-35-33(47)32(46)30(44)19(3)49-35/h7,17-19,21-24,27-36,39-40,43-47H,6,8-16H2,1-5H3/t17-,18-,19?,21-,22?,23?,24?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?/m1/s1 |
| InChIKey | ABXNIXPADXELSI-XHGOXSGISA-N |
| Formula | C38H60O13 |
| HBA | 13 |
| HBD | 7 |
| MW | 724.89 |
| Rotatable Bonds | 10 |
| TPSA | 212.67 |
| LogP | 1.01 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 724.4 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria cylindrica | Dracaenaceae | Plantae | 13668 |
Showing of synonyms
1beta-hydroxy-kryptogenin-1-O-alpha-L-rhamnopyranosyl-(1→2)-alpha-L-arabinopyranoside
- Said A, Aboutabl EA, et al. (2015). Steroidal saponins and homoisoflavanone from the aerial parts of Sansevieria cylindrica Bojer ex Hook.. Phytochemistry Letters,2015,12,113-118. [View]
No compound-protein relationship available.
SMILES: C1C(=O)CC(C12)CCC3C2CC=C4C3C(CCC4)OC(OCCC5)C5OC6CCCCO6
Level: 2
Mol. Weight: 724.89 g/mol
SMILES: C1C(=O)CC(C12)CCC3C2CC=C4C3C(CCC4)OC5CCCCO5
Level: 1
Mol. Weight: 724.89 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 724.89 g/mol
SMILES: C1C(=O)CC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 724.89 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 724.89 g/mol
Antioxidant
Absorption
- Caco-2 (logPapp)
- -6.22
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 381.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.88
- Plasma Protein Binding
- 36.48
- 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
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.46
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -6.37
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.46
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.08
- Micronucleos
- Toxic
- 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
- -694388.1
- Rat (Acute)
- 4.56
- Rat (Chronic Oral)
- 3.83
- Fathead Minnow
- 886.6
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 75173.61
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.47
- Log(P)
- 0.92
- Log S
- -2.77
- Log(Vapor Pressure)
- -2403.36
- Melting Point
- 204.99
- pKa Acid
- 1.91
- pKa Basic
- 6.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 3 | 0.8436 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 3 | 0.8436 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7876 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.7876 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7843 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.7843 |