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Tellimagrandin I
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Phenolic
- Subclass: Non-Chebulic Ellagitannin
| Canonical Smiles | COC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C35H30O22/c1-9-28(55-34(51)13-8-19(41)25(45)27(47)21(13)20-12(33(50)53-2)7-18(40)24(44)26(20)46)29(56-31(48)10-3-14(36)22(42)15(37)4-10)30(35(52)54-9)57-32(49)11-5-16(38)23(43)17(39)6-11/h3-9,28-30,35-47,52H,1-2H3/t9-,28-,29+,30-,35+/m1/s1 |
| InChIKey | CUNISTMEURUJCD-OKKCCEIJSA-N |
| Formula | C35H30O22 |
| HBA | 22 |
| HBD | 13 |
| MW | 802.6 |
| Rotatable Bonds | 8 |
| TPSA | 377.42 |
| LogP | 1.32 |
| Number Rings | 5 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 57 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.2 |
| Exact Mass | 802.12 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia species | Combretaceae | Plantae | 39992 |
Showing of synonyms
Tellimagrandin I
- Pfundstein B, El Desouky SK, et al. (2010). Polyphenolic compounds in the fruits of Egyptian medicinal plants (Terminalia bellerica, Terminalia chebula and Terminalia horrida): Characterization, quantitation and determination of antioxidant capacities. Phytochemistry,2010,71(10),1132-1148. [View] [PubMed]
CPRiL:
68214
SMILES: c1ccccc1-c(cccc2)c2C(=O)OC(C3OC(=O)c4ccccc4)COCC3OC(=O)c5ccccc5
Level: 4
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)COCC2OC(=O)c4ccccc4
Level: 3
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1-c(cccc2)c2C(=O)OC3CC(COC3)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1-c(cccc2)c2C(=O)OC(COCC3)C3OC(=O)c4ccccc4
Level: 3
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1C(=O)OC2CC(COC2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 802.6 g/mol
SMILES: C1OCCCC1OC(=O)c2c(cccc2)-c3ccccc3
Level: 2
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1C(=O)OC2CCOCC2
Level: 1
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1C(=O)OC2CCCOC2
Level: 1
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1-c2ccccc2
Level: 1
Mol. Weight: 802.6 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 802.6 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 802.6 g/mol
Antioxidant
Absorption
- Caco-2 (logPapp)
- -6.63
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 19.980
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3495.61
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.400
- Plasma Protein Binding
- 26.98
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.230
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -79.870
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.080
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.750
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -6338826.740
- Rat (Acute)
- 2.480
- Rat (Chronic Oral)
- 4.740
- Fathead Minnow
- 8011.170
- 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
- 702300.610
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -0.820
- Log(P)
- 1.89
- Log S
- -6.85
- Log(Vapor Pressure)
- -23181.34
- Melting Point
- 284.65
- pKa Acid
- -144.08
- pKa Basic
- 6.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8005 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8005 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7597 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7597 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7540 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7540 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7500 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7500 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 4 | 0.7381 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 4 | 0.7381 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7342 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7342 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7303 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7303 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7169 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7169 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7056 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7056 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.7048 |
| Serine/threonine-protein kinase 24 | Q9Y6E0 | STK24_HUMAN | Homo sapiens | 3 | 0.7048 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7018 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7018 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7002 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7002 |