Boromoenoside D
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene Glycoside
| Canonical Smiles | OCC1CC(OCC2OC(OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H](C5(C)C)OC5OC(COC6OCC(C(C6O)O)O)C(C(C5OC5OCC(C(C5O)O)O)O)O)C4CC(CC3)(C)C)C)C(C(C2O)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C59H96O25/c1-54(2)14-16-59(53(75)84-51-47(74)43(70)40(67)31(80-51)23-76-30-18-25(20-60)36(63)42(69)39(30)66)17-15-57(6)26(27(59)19-54)8-9-34-56(5)12-11-35(55(3,4)33(56)10-13-58(34,57)7)82-52-48(83-50-46(73)38(65)29(62)22-78-50)44(71)41(68)32(81-52)24-79-49-45(72)37(64)28(61)21-77-49/h8,25,27-52,60-74H,9-24H2,1-7H3/t25?,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?,56-,57+,58+,59-/m0/s1 |
| InChIKey | QWBOSQDJXREDBZ-OHTBNPBZSA-N |
| Formula | C59H96O25 |
| HBA | 25 |
| HBD | 15 |
| MW | 1205.39 |
| Rotatable Bonds | 13 |
| TPSA | 403.59 |
| LogP | -2.27 |
| Number Rings | 10 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 84 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 1204.62 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Albizia morombensis | Mimosaceae | Plantae | 2952291 |
Showing of synonyms
- Noté OP, Jihu D, et al. (2015). Triterpenoid saponins from Albizia boromoensis Aubrév. & Pellegr. Phytochemistry Letters, 2015, 11, 37-42. [View]
No compound-protein relationship available.
SMILES: C1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)C(OC9CCCCO9)CCC8COC1CCCCO1
Level: 5
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9
Level: 4
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)C(OC8CCCCO8)CCC7COC9CCCCO9
Level: 4
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9
Level: 4
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8
Level: 3
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8
Level: 3
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8
Level: 3
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8
Level: 3
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCC7
Level: 2
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7
Level: 2
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3
Level: 2
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1205.39 g/mol
SMILES: O1CCCCC1COC2CCCCC2
Level: 1
Mol. Weight: 1205.39 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1205.39 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1205.39 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 1205.39 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.53
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 810364980.19
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 105905081315.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.64
- Plasma Protein Binding
- 5.43
- 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
- 1.48
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2463112742.84
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1006.11
- 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
- -192212614690602.16
- Rat (Acute)
- 4.15
- Rat (Chronic Oral)
- 412279.2
- Fathead Minnow
- 242627520837.83
- 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
- 21618590586975.65
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -12017770.88
- Log(P)
- -1398.68
- Log S
- -3.3
- Log(Vapor Pressure)
- -711889394417.23
- Melting Point
- -212954.49
- pKa Acid
- -5187234339.86
- pKa Basic
- -41731146.51
No predicted protein targets found for this compound.