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Harpulliaside A
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Benzenoid
- Subclass: Benzeneacetic Derivative
| Canonical Smiles | OCC1O[C@@H](Oc2c(cc(cc2CC=C(C)C)C(C(=O)O)O)C[C@@H](C(=C)C)CC=C(C)C)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C29H42O9/c1-15(2)7-9-18(17(5)6)11-21-13-20(23(31)28(35)36)12-19(10-8-16(3)4)27(21)38-29-26(34)25(33)24(32)22(14-30)37-29/h7-8,12-13,18,22-26,29-34H,5,9-11,14H2,1-4,6H3,(H,35,36)/t18-,22?,23?,24+,25-,26?,29-/m0/s1 |
| InChIKey | SPAFKAXDFCPXAA-XSPODTBDSA-N |
| Formula | C29H42O9 |
| HBA | 8 |
| HBD | 6 |
| MW | 534.65 |
| Rotatable Bonds | 12 |
| TPSA | 156.91 |
| LogP | 2.58 |
| Number Rings | 2 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 534.28 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Harpullia pendula | Sapindaceae | Plantae | 884417 |
Showing of synonyms
Harpulliaside A
- Abdelkader M, Rateb M, et al. (2016). Harpulliasides A and B: Two new benzeneacetic acid derivatives from Harpullia pendula. Phytochemistry Letters, 2016, 15, 131-135. [View]
No compound-protein relationship available.
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 534.65 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 534.65 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 534.65 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.59
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.47
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.21
- Plasma Protein Binding
- 80.65
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 3.95
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.71
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.25
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.76
- 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
- -516.99
- Rat (Acute)
- 2.3
- Rat (Chronic Oral)
- 4.17
- Fathead Minnow
- 3.85
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 438.2
- Hydration Free Energy
- -2.98
- Log(D) at pH=7.4
- 0.64
- Log(P)
- 3.91
- Log S
- -2.49
- Log(Vapor Pressure)
- -14.03
- Melting Point
- 153.83
- pKa Acid
- 2.99
- pKa Basic
- 6.75
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glucan 1,3-beta-glucosidase | P29717 | EXG1_CANAL | Candida albicans | 3 | 0.8290 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7826 |
| Glucan 1,3-beta-glucosidase | P29717 | EXG1_CANAL | Candida albicans | 3 | 0.7796 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 3 | 0.7749 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 3 | 0.7458 |
| Flavin-dependent monooxygenase | Q93L51 | TETX_BACT4 | Bacteroides thetaiotaomicron | 3 | 0.7332 |
| Beta-lactamase | Q9L5C8 | Q9L5C8_ECOLX | Escherichia coli | 3 | 0.7296 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7213 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7103 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7027 |