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Casuarinin
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
| Canonical Smiles | O=C(c1cc(O)c(c(c1)O)O)OC1COC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)OC1C(O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O |
|---|---|
| InChI | InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2 |
| InChIKey | MMQXBTULXAEKQE-UHFFFAOYSA-N |
| Formula | C41H28O26 |
| HBA | 26 |
| HBD | 16 |
| MW | 936.65 |
| Rotatable Bonds | 3 |
| TPSA | 455.18 |
| LogP | 1.34 |
| Number Rings | 9 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.15 |
| Exact Mass | 936.09 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dissotis thollonii | Melastomaceae | Plantae | 2015423 |
| 2 | Eucalyptus citriodora | Myrtaceae | Plantae | 34329 |
Showing of synonyms
Casuarinin
Stachyurin
79786-01-9
[10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
S45A8T6Q4C
UNII-S45A8T6Q4C
SCHEMBL24436455
[[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate
81739-27-7
FC178845
Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-
Q5050938
- Ndjateu F, Tsafack R, et al. (2014). Antimicrobial, antioxidant, anti-inflammatory activities and phytoconstituents of extracts from the roots of Dissotis thollonii Cogn. (Melastomataceae). South African Journal of Botany, 2014, 93, 19-26. [View]
- Al-Sayed E, El-Naga R.N. (2015). Protective role of ellagitannins from Eucalyptus citriodora against ethanol-induced gastriculcerinrats: Impact on oxidative stress, inflammation and calcitonin-generelated peptide.. Phytomedicine : international journal of phytotherapy and phytopharmacology,2015, 22(1), 5-15. [View] [PubMed]
CPRiL:
104958
SMILES: c1cccc(c1c23)C(=O)OCC(OC(=O)c4ccccc4)C(OC(=O)c2cccc3)C(C(OC5=O)Cc6ccc7)OC(=O)c(c8c7c56)cccc8
Level: 2
Mol. Weight: 936.65 g/mol
SMILES: c1cccc(c1c2c34)C(=O)OC(C(OC4=O)Cc3ccc2)C(OC(=O)c5cccc6)CCOC(=O)c(c7c56)cccc7
Level: 1
Mol. Weight: 936.65 g/mol
SMILES: c1cccc(c1c23)C(=O)OCC(COC(=O)c2cccc3)OC(=O)c4ccccc4
Level: 1
Mol. Weight: 936.65 g/mol
SMILES: c1cccc(c1c23)C(=O)OCCCOC(=O)c2cccc3
Level: 0
Mol. Weight: 936.65 g/mol
SMILES: c1cccc(c1c2c34)C(=O)OCC(OC4=O)Cc3ccc2
Level: 0
Mol. Weight: 936.65 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 936.65 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 5392.39
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 705743.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.15
- Plasma Protein Binding
- -0.03
- 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
- 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
- 10.95
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -16401.92
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.14
- 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
- -1280879234.42
- Rat (Acute)
- 2.53
- Rat (Chronic Oral)
- 5.27
- Fathead Minnow
- 1616849.73
- 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
- 144050653.5
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -75.63
- Log(P)
- -0.21
- Log S
- -6.6
- Log(Vapor Pressure)
- -4743572.16
- Melting Point
- 405.85
- pKa Acid
- -34536.9
- pKa Basic
- -238.7
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 3 | 0.7713 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7675 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7608 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7248 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 4 | 0.7174 |