Select a section from the left sidebar
3-O-[alpha-L-arabinopyranosyl-(1 → 3)-beta-D-glucopyranosyl] cylicodiscic acid
- Family: Plantae - Mimosaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Terpene Glycoside
| Canonical Smiles | OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CCC3[C@@]2(CO)CC[C@@]2(C3[C@@H](CC2)C(=C)C)C(=O)O)C)C)C(C(C1O)OC1OCC(C(C1O)O)O)O |
|---|---|
| InChI | InChI=1S/C41H66O13/c1-20(2)21-9-14-40(36(49)50)15-16-41(19-43)22(28(21)40)7-8-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)53-35-32(48)33(30(46)24(17-42)52-35)54-34-31(47)29(45)23(44)18-51-34/h21-35,42-48H,1,7-19H2,2-6H3,(H,49,50)/t21-,22?,23?,24?,25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,38-,39+,40-,41-/m0/s1 |
| InChIKey | LQNGFZLUJCEDNJ-NKMDQEJESA-N |
| Formula | C41H66O13 |
| HBA | 12 |
| HBD | 8 |
| MW | 766.97 |
| Rotatable Bonds | 8 |
| TPSA | 215.83 |
| LogP | 2.35 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 766.45 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cylicodiscus gabunensis | Mimosaceae | Plantae | 204972 |
Showing of synonyms
3-O-[alpha-L-arabinopyranosyl-(1 → 3)-beta-D-glucopyranosyl] cylicodiscic acid
- Tene M, Chabert P, et al. (2011). Triterpenoid saponins from Cylicodiscus gabunensis. Phytochemistry Letters, 2011, 4(2), 89-92. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC(OCC6)CC6OC7CCCCO7
Level: 2
Mol. Weight: 766.97 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6
Level: 1
Mol. Weight: 766.97 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 766.97 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 766.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 766.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.95
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 7.54
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1778.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.0
- Plasma Protein Binding
- 62.44
- 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
- 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
- 3.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -44.66
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.28
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 8.05
- Micronucleos
- Safe
- 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
- -3227727.41
- Rat (Acute)
- 3.35
- Rat (Chronic Oral)
- 3.92
- Fathead Minnow
- 4080.45
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 360017.38
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.31
- Log(P)
- 2.63
- Log S
- -3.12
- Log(Vapor Pressure)
- -11754.47
- Melting Point
- 241.43
- pKa Acid
- -48.06
- pKa Basic
- 7.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7904 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7507 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7311 |
| 3-alpha-hydroxysteroid dehydrogenase | P23457 | DIDH_RAT | Rattus norvegicus | 3 | 0.7310 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7234 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7066 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7009 |