Trifasciatoside I
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Saponin
| Canonical Smiles | CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)C)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(O2)OCC(=C)C(C1O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C |
|---|---|
| InChI | InChI=1S/C53H80O24/c1-19-16-68-53(46(65)41(19)74-48-39(63)37(61)35(59)21(3)69-48)20(2)34-32(77-53)15-29-27-10-9-25-13-26(56)14-33(52(25,8)28(27)11-12-51(29,34)7)73-50-45(43(31(58)18-67-50)75-47-38(62)36(60)30(57)17-66-47)76-49-40(64)44(72-24(6)55)42(22(4)70-49)71-23(5)54/h9,20-22,26-50,56-65H,1,10-18H2,2-8H3/t20-,21+,22-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38+,39+,40+,41?,42-,43-,44-,45+,46?,47-,48-,49-,50-,51-,52-,53-/m0/s1 |
| InChIKey | XNVSARQHZGAIEU-XFANTQMVSA-N |
| Formula | C53H80O24 |
| HBA | 24 |
| HBD | 10 |
| MW | 1101.2 |
| Rotatable Bonds | 10 |
| TPSA | 347.2 |
| LogP | -1.68 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.89 |
| Exact Mass | 1100.5 |
| 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: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1
Level: 4
Mol. Weight: 1101.2 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC(OCCC8)C8OC9CCCCO9
Level: 3
Mol. Weight: 1101.2 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC(OCC8)CC8OC9CCCCO9
Level: 3
Mol. Weight: 1101.2 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9
Level: 3
Mol. Weight: 1101.2 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7OC8CCCCO8
Level: 2
Mol. Weight: 1101.2 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8
Level: 2
Mol. Weight: 1101.2 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8
Level: 2
Mol. Weight: 1101.2 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1101.2 g/mol
SMILES: O1CCCCC1OC(C(=C)CO2)CC23CC4C5C(CC4O3)C6C(CC5)C7C(=CC6)CCCC7
Level: 1
Mol. Weight: 1101.2 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7
Level: 1
Mol. Weight: 1101.2 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1101.2 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1101.2 g/mol
SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6
Level: 0
Mol. Weight: 1101.2 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1101.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.25
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1091715.89
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 142675083.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.61
- Plasma Protein Binding
- 75.87
- 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
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -3318295.42
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.81
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- 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
- -258948422167.4
- Rat (Acute)
- 4.27
- Rat (Chronic Oral)
- 556.62
- Fathead Minnow
- 326867233.15
- 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
- 29124512828.38
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -16175.5
- Log(P)
- -1.5
- Log S
- -2.84
- Log(Vapor Pressure)
- -959055343.73
- Melting Point
- 228.67
- pKa Acid
- -6988135.26
- pKa Basic
- -56210.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 4 | 0.7348 |