Paniculatosoid B
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Saponin
- Subclass: Triterpenoid Saponin
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC(C2(C3CC(C)(C)C[C@@H]2OC(=O)/C(=C/C)/C)CO)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C53H86O19/c1-11-24(2)44(65)69-34-20-48(4,5)18-27-26-12-13-31-50(8)16-15-33(49(6,7)30(50)14-17-51(31,9)52(26,10)19-32(57)53(27,34)23-56)70-47-43(39(62)37(60)29(22-55)68-47)72-46-41(64)42(35(58)25(3)66-46)71-45-40(63)38(61)36(59)28(21-54)67-45/h11-12,25,27-43,45-47,54-64H,13-23H2,1-10H3/b24-11+/t25?,27?,28?,29?,30?,31?,32?,33-,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,45?,46?,47?,50-,51+,52+,53?/m0/s1 |
| InChIKey | XCTHKQMLORBYQT-LMIYAXQOSA-N |
| Formula | C53H86O19 |
| HBA | 19 |
| HBD | 11 |
| MW | 1027.25 |
| Rotatable Bonds | 11 |
| TPSA | 304.21 |
| LogP | 1.1 |
| Number Rings | 8 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 72 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 1026.58 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Koelreuteria paniculata | Sapindaceae | Plantae | 43168 |
Showing of synonyms
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8
Level: 3
Mol. Weight: 1027.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7
Level: 2
Mol. Weight: 1027.25 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1027.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6
Level: 1
Mol. Weight: 1027.25 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1027.25 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1027.25 g/mol
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 1027.25 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1027.25 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.42
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 40264.26
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 5262928.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.76
- Plasma Protein Binding
- 32.42
- 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
- Non-Inhibitor
Excretion
- Clearance
- 2.02
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -122399.6
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.68
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- 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
- -9551959147.21
- Rat (Acute)
- 4.01
- Rat (Chronic Oral)
- 21.03
- Fathead Minnow
- 12057320.6
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 1074326265.74
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -583.0
- Log(P)
- 3.1
- Log S
- -2.84
- Log(Vapor Pressure)
- -35376894.26
- Melting Point
- 261.87
- pKa Acid
- -257680.45
- pKa Basic
- -2058.99
No predicted protein targets found for this compound.