Albidoside A
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1OC(OC2C(O)C(OC3C(OCC(C3O)O)OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H](C5(C)C)OC5OC(CO)C(C(C5OC(=O)N)O)O)C4CC(CC3)(C)C)C)OC(C2OC2OCC(C(C2O)O)O)C)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C59H95NO26/c1-24-43(82-47-40(71)34(65)27(63)22-76-47)44(83-48-41(72)38(69)36(67)29(20-61)79-48)42(73)49(78-24)84-45-35(66)28(64)23-77-50(45)86-52(74)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)81-51-46(85-53(60)75)39(70)37(68)30(21-62)80-51/h9,24,26-51,61-73H,10-23H2,1-8H3,(H2,60,75)/t24?,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?,56-,57+,58+,59-/m0/s1 |
| InChIKey | QVWLUSDBYJCUOO-NTUSJKBBSA-N |
| Formula | C59H95NO26 |
| HBA | 26 |
| HBD | 14 |
| MW | 1234.39 |
| Rotatable Bonds | 13 |
| TPSA | 424.68 |
| LogP | -1.8 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 86 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1233.61 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acacia albida | Mimosaceae | Plantae | 138055 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1
Level: 5
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9
Level: 4
Mol. Weight: 1234.39 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9
Level: 4
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1234.39 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1234.39 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8
Level: 3
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4
Level: 3
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7
Level: 2
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3
Level: 2
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1234.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1234.39 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1234.39 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1234.39 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1234.39 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1234.39 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1234.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.39
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 15613674121.92
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 2040523831052.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 8.22
- 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
- 1.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -47457959093.15
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -19378.03
- 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
- -3703452662037689.5
- Rat (Acute)
- 4.17
- Rat (Chronic Oral)
- 7943582.55
- Fathead Minnow
- 4674817736097.7
- 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
- 416535755087179.8
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -231552289.68
- Log(P)
- -26954.11
- Log S
- -3.26
- Log(Vapor Pressure)
- -13716315318457.48
- Melting Point
- -4164555.57
- pKa Acid
- -99944994137.57
- pKa Basic
- -804054219.74
No predicted protein targets found for this compound.