Cupanioidesoside B
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
| Canonical Smiles | OCC1O[C@@H](O[C@H]2C(C)O[C@H]([C@H](C2O)O)OCC2O[C@@H](OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C([C@H]([C@@H]2O)O)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)C([C@H]([C@@H]1O)OC1OC(C(C1O)O)CO)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C50H84O27/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-15-66-49-43(76-46-38(63)33(58)28(53)22(5)68-46)35(60)31(56)27(73-49)18-67-45-40(65)36(61)41(24(7)70-45)74-50-44(77-47-39(64)34(59)29(54)23(6)69-47)42(32(57)26(17-52)72-50)75-48-37(62)30(55)25(16-51)71-48/h10,12,14,22-65H,8-9,11,13,15-18H2,1-7H3/b20-12+,21-14+/t22?,23?,24?,25?,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-/m0/s1 |
| InChIKey | PKEQDYWGRWIOHT-GBAIBTFISA-N |
| Formula | C50H84O27 |
| HBA | 27 |
| HBD | 15 |
| MW | 1117.2 |
| Rotatable Bonds | 22 |
| TPSA | 414.21 |
| LogP | -4.93 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 1116.52 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lecaniodiscus cupanioides | Sapindaceae | Plantae | 1195011 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC(CO2)CCC2COC(OC3)CCC3OC4OCCC(OC5CCCO5)C4OC6CCCCO6
Level: 5
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1OC(CO2)CCC2COC(OC3)CCC3OC(OCCC4)C4OC5CCCCO5
Level: 4
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1OC(CO2)CCC2COC(OC3)CCC3OC(OCC4)CC4OC5CCCO5
Level: 4
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3OCCC(OC4CCCO4)C3OC5CCCCO5
Level: 4
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1OC(CO2)CCC2COC(OC3)CCC3OC4CCCCO4
Level: 3
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC(OCCC3)C3OC4CCCCO4
Level: 3
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC(OCC3)CC3OC4CCCO4
Level: 3
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1OC2C(OC3CCCO3)CCOC2OC4CCCOC4
Level: 3
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3
Level: 2
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3
Level: 2
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCC1OC2CC(OCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCC1OC2C(COCC2)OC3CCCCO3
Level: 2
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 1117.2 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1117.2 g/mol
SMILES: O1CCCC1OC2CCOCC2
Level: 1
Mol. Weight: 1117.2 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1117.2 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 1117.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 455471.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 59525731.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.72
- Plasma Protein Binding
- 17.68
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -1384421.49
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.43
- 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
- -108036333634.16
- Rat (Acute)
- 2.89
- Rat (Chronic Oral)
- 230.83
- Fathead Minnow
- 136372842.35
- 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
- 12151087644.68
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -6750.2
- Log(P)
- -0.53
- Log S
- -1.74
- Log(Vapor Pressure)
- -400129019.52
- Melting Point
- 107.6
- pKa Acid
- -2915475.72
- pKa Basic
- -23449.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Vitamin D(3) 25-hydroxylase | C4B644 | CPVDH_PSEAH | Pseudonocardia autotrophica | 3 | 0.7913 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7844 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7809 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7701 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7691 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7607 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | P14061 | DHB1_HUMAN | Homo sapiens | 2 | 0.7433 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7169 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 2 | 0.7143 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7109 |
| Beta-lactoglobulin | P02754 | LACB_BOVIN | Bos taurus | 3 | 0.7002 |