3-O-[beta-D-glucopyranosyl(1→2)]-[alpha-L-arabinopyranosyl(1→3)]-[alpha-L-arabinofuranosyl(1→4)]-beta-D-glucuronopyranosyl-21-(2-acetoxy-2-methylbutanoyl)-22-angeloyl-28-acetyl-barrigenol
- Family: Plantae - Pittosporaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Estersaponin
| Canonical Smiles | OCC1O[C@@H](OC2[C@@H](OC([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H](C2O)O)O)O[C@H]2C[C@@H]([C@@H](O2)CO)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2(C3CC(C)(C)C(C2OC(=O)/C(=C\C)/C)OC(=O)C(OC(=O)C)(CC)C)COC(=O)C)O)C)C)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C66H102O29/c1-14-28(3)55(82)93-53-52(94-59(83)64(12,15-2)95-30(5)70)60(6,7)23-32-31-16-17-38-62(10)20-19-39(61(8,9)37(62)18-21-63(38,11)65(31,13)50(78)51(79)66(32,53)27-85-29(4)69)88-58-49(92-57-45(77)43(75)42(74)36(25-68)87-57)47(90-56-44(76)41(73)34(72)26-84-56)46(48(91-58)54(80)81)89-40-22-33(71)35(24-67)86-40/h14,16,32-53,56-58,67-68,71-79H,15,17-27H2,1-13H3,(H,80,81)/b28-14-/t32?,33-,34-,35-,36?,37?,38?,39-,40-,41-,42+,43-,44?,45?,46-,47-,48?,49?,50-,51+,52?,53?,56-,57-,58+,62-,63+,64?,65-,66-/m0/s1 |
| InChIKey | CYOIJBZVOZEQKZ-URWILULPSA-N |
| Formula | C66H102O29 |
| HBA | 28 |
| HBD | 12 |
| MW | 1359.51 |
| Rotatable Bonds | 19 |
| TPSA | 438.87 |
| LogP | 0.09 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 95 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 1358.65 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Pittosporum tobira | Pittosporaceae | Plantae | 43073 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCC1OC2COC(C(OC3CCCCO3)C2OC4CCCCO4)OC(CC5)CC(CC6)C5C(CC7)C6C(C=78)CCC9C8CCCC9
Level: 4
Mol. Weight: 1359.51 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8
Level: 3
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCC1OC(C2)COC(C2OC3CCCCO3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCO3)COCC2OC4CCCCO4
Level: 3
Mol. Weight: 1359.51 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1359.51 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCC1OC2CCC(OC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCC1OC2CC(COC2)OC3CCCCO3
Level: 2
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCC1OC(COCC2)C2OC3CCCCO3
Level: 2
Mol. Weight: 1359.51 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1359.51 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1359.51 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1359.51 g/mol
SMILES: O1CCCC1OC2CCCOC2
Level: 1
Mol. Weight: 1359.51 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1359.51 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1359.51 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 1359.51 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.04
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 6901390166542612.0
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 901930972337736200
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.7
- Plasma Protein Binding
- 58.27
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.45
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -20976868774645540
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -8565106479.43
- Liver Injury II
- Toxic
- 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
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1636961194995110000000
- Rat (Acute)
- 1320053.14
- Rat (Chronic Oral)
- 3511139659894.27
- Fathead Minnow
- 2066315753564057000
- 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
- 184112749766828850000
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -102348317346627.77
- Log(P)
- -11914552210.5
- Log S
- -2.62
- Log(Vapor Pressure)
- -6062738956352279000
- Melting Point
- -1842249322521.7
- pKa Acid
- -44176636202790210
- pKa Basic
- -355399573859303.75