3beta-O-beta-D-glucopyranosyl-(1→2)-beta-D-galactopyranosyl-(1→2)-beta-D-glucuronopyranosyl-oleanolic acid 28-O-beta-D-glucopyranoside
- Family: Plantae - Apiaceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-45-39(67)34(62)31(59)25(20-56)72-45)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(37(65)36(64)40(75-47)43(68)69)77-46-41(35(63)32(60)26(21-57)73-46)76-44-38(66)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40-,41+,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1 |
| InChIKey | DACDCHOMOSFBCD-UKAZORFASA-N |
| Formula | C54H86O24 |
| HBA | 23 |
| HBD | 14 |
| MW | 1119.26 |
| Rotatable Bonds | 12 |
| TPSA | 391.2 |
| LogP | -1.94 |
| Number Rings | 9 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 78 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 1118.55 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ferula hermonis | Apiaceae | Plantae | 662815 |
Showing of synonyms
- Ibraheim ZZ, Abdel-Mageed WM, et al. (2012). Triterpenoid saponins from Ferula hermonis Boiss. Biochemical Systematics and Ecology,2012,40,86-90. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC(OCCC8)C8OC9CCCCO9
Level: 4
Mol. Weight: 1119.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1119.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1119.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1119.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1119.26 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1119.26 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1119.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1119.26 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1119.26 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1119.26 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1119.26 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.22
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1559480.100
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 203806749.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.840
- Plasma Protein Binding
- 74.8
- 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
- 0.730
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -4740075.650
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.670
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.050
- 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
- -369899465867.170
- Rat (Acute)
- 3.530
- Rat (Chronic Oral)
- 793.440
- Fathead Minnow
- 466919573.930
- 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
- 41603436932.160
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -23115.190
- Log(P)
- -1.79
- Log S
- -2.15
- Log(Vapor Pressure)
- -1369979580.93
- Melting Point
- 181.56
- pKa Acid
- -9982368.51
- pKa Basic
- -80294.32
No predicted protein targets found for this compound.