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Valoneoyl-HHDP-glucopyranose
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Hydrolyzable Tannin
| Canonical Smiles | OC1O[C@H]2COC(=O)c3cc(c4c(C(=O)O[C@@H]2[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)c(c(c3Oc1c(cc(c(c1O)O)O)C(=O)O)O)O |
|---|---|
| InChI | InChI=1S/C41H28O27/c42-13-2-8-18(26(51)22(13)47)7-1-12(32(29(54)21(7)46)65-31-11(36(56)57)5-16(45)25(50)30(31)55)37(58)63-6-17-33(66-38(8)59)34-35(41(62)64-17)68-40(61)10-4-15(44)24(49)28(53)20(10)19-9(39(60)67-34)3-14(43)23(48)27(19)52/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41?/m0/s1 |
| InChIKey | WESBJUPMNFPZSI-QFGQJOJFSA-N |
| Formula | C41H28O27 |
| HBA | 26 |
| HBD | 16 |
| MW | 952.65 |
| Rotatable Bonds | 3 |
| TPSA | 464.41 |
| LogP | 1.57 |
| Number Rings | 8 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.15 |
| Exact Mass | 952.08 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eucalyptus camaledulensis | Myrtaceae | Plantae | 34316 |
Showing of synonyms
Valoneoyl-HHDP-glucopyranose
- Singab A-N, Ayoub N, et al. (2011). Phenolic Constituents of Eucalyptus camaldulensis Dehnh, with Potential Antioxidant and Cytotoxic Activities. Records of Natural Products,2011,5(4),271-280. [View]
No compound-protein relationship available.
SMILES: c1cccc(c1c23)C(=O)OC4C(OC(=O)c2cccc3)C5C(OC4)COC(=O)c6c(Oc7ccccc7)ccc(c6)c8c(C(=O)O5)cccc8
Level: 1
Mol. Weight: 952.65 g/mol
SMILES: c1cccc(c1c23)C(=O)OC4C(OC(=O)c2cccc3)C5C(OC4)COC(=O)c6cc(ccc6)c7c(C(=O)O5)cccc7
Level: 0
Mol. Weight: 952.65 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 952.65 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 8454.49
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1105949.81
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.41
- Plasma Protein Binding
- 17.07
- 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
- Inhibitor
Excretion
- Clearance
- 10.23
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -25712.22
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.3
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2007232817.54
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 7.32
- Fathead Minnow
- 2533713.69
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 225745198.78
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -120.44
- Log(P)
- 1.49
- Log S
- -5.11
- Log(Vapor Pressure)
- -7433712.71
- Melting Point
- 400.01
- pKa Acid
- -54139.68
- pKa Basic
- -401.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.9231 |
| Protocatechuate 3,4-dioxygenase beta chain | P00437 | PCXB_PSEPU | Pseudomonas putida | 3 | 0.8998 |
| Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 3 | 0.7916 |
| Vanillate porin OpdK | Q9HUR5 | Q9HUR5_PSEAE | Pseudomonas aeruginosa | 3 | 0.7561 |
| Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 3 | 0.7378 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7335 |