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Fruticoside L
- Family: Plantae - Agavaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Steroidal Saponin
| Canonical Smiles | C=C1CC[C@@]2(OC1)OC1C([C@@H]2C)[C@@]2(C(C1)C1C[C@H](O)[C@@H]3[C@](C1CC2)(C)[C@@H](C[C@@H](C3)OS(=O)(=O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)C |
|---|---|
| InChI | InChI=1S/C39H62O16S/c1-16-7-10-39(49-15-16)17(2)28-26(54-39)14-23-21-13-25(40)24-11-20(55-56(46,47)48)12-27(38(24,6)22(21)8-9-37(23,28)5)52-35-33(45)31(43)34(19(4)51-35)53-36-32(44)30(42)29(41)18(3)50-36/h17-36,40-45H,1,7-15H2,2-6H3,(H,46,47,48)/t17-,18?,19?,20+,21?,22?,23?,24+,25-,26?,27+,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38+,39+/m0/s1 |
| InChIKey | YZLDOHLYKOPVNG-JYILTLKYSA-N |
| Formula | C39H62O16S |
| HBA | 15 |
| HBD | 7 |
| MW | 818.98 |
| Rotatable Bonds | 6 |
| TPSA | 240.36 |
| LogP | 1.19 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 818.38 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cordyline fruticosa | Agavaceae | Plantae | 39501 |
Showing of synonyms
Fruticoside L
No compound-protein relationship available.
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6OC(OC7)CCC7OC8CCCCO8
Level: 2
Mol. Weight: 818.98 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 818.98 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 818.98 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 818.98 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 818.98 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.0
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 30.69
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4842.46
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.96
- Plasma Protein Binding
- 75.12
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- -0.06
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -118.64
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.05
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.34
- 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
- -8791389.25
- Rat (Acute)
- 2.79
- Rat (Chronic Oral)
- 3.57
- Fathead Minnow
- 11102.46
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 985321.47
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.37
- Log(P)
- -0.75
- Log S
- -1.99
- Log(Vapor Pressure)
- -32363.71
- Melting Point
- 225.81
- pKa Acid
- -190.87
- pKa Basic
- 5.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8297 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8297 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.8039 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.8039 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7894 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7894 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.7266 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.7266 |