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Diellagic lactone
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Phenolic
- Subclass: Ellagic Acid Derivative
| Canonical Smiles | Oc1c(O)c2oc(=O)c3c4c2c(c1c1c(O)c(O)c2c5c1c(=O)oc1c5c(c(=O)o2)cc(c1O)O)c(=O)oc4c(c(c3)O)O |
|---|---|
| InChI | InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H |
| InChIKey | UFZXXHKUASPQQT-UHFFFAOYSA-N |
| Formula | C28H10O16 |
| HBA | 16 |
| HBD | 8 |
| MW | 602.37 |
| Rotatable Bonds | 1 |
| TPSA | 282.68 |
| LogP | 2.61 |
| Number Rings | 8 |
| Number Aromatic Rings | 8 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.0 |
| Exact Mass | 602.0 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia brownii | Combretaceae | Plantae | 1548809 |
Showing of synonyms
Diellagic lactone
Diellagilactone
3,3'-Diellagic acid
DTXSID001113187
[1,1a(2)-Bi[1]benzopyrano[5,4,3-cde][1]benzopyran]-5,5a(2),10,10a(2)-tetrone, 2,2a(2),3,3a(2),7,7a(2),8,8a(2)-octahydroxy-
153816-55-8
2,2',3,3',7,7',8,8'-Octahydroxy-[1,1'-bi[1]benzopyrano[5,4,3-cde][1]benzopyran]-5,5',10,10'-tetrone, 9CI
No compound-protein relationship available.
SMILES: c12c3c4c(=O)oc2ccc(c1c(=O)oc3ccc4)-c(c5c(=O)oc6ccc7)ccc8oc(=O)c7c6c58
Level: 1
Mol. Weight: 602.37 g/mol
SMILES: c12c3c4c(=O)oc2cccc1c(=O)oc3ccc4
Level: 0
Mol. Weight: 602.37 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -5.92
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.42
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 27.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.4
- Plasma Protein Binding
- 86.75
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- 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
- Non-Inhibitor
Excretion
- Clearance
- 8.0
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.69
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.41
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.83
- Micronucleos
- Toxic
- NR-AhR
- Safe
- 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
- -44685.79
- Rat (Acute)
- 2.3
- Rat (Chronic Oral)
- 4.46
- Fathead Minnow
- 81.31
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 438.87
- Hydration Free Energy
- -3.1
- Log(D) at pH=7.4
- 1.01
- Log(P)
- 2.3
- Log S
- -4.66
- Log(Vapor Pressure)
- -43.59
- Melting Point
- 429.57
- pKa Acid
- 13.93
- pKa Basic
- -0.29
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.8537 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.8537 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.8390 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.8390 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8180 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8180 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7207 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7207 |
| Protease | Q5RTL1 | Q5RTL1_9HIV1 | Human immunodeficiency virus 1 | 4 | 0.7169 |
| Protease | Q5RTL1 | Q5RTL1_9HIV1 | Human immunodeficiency virus 1 | 4 | 0.7169 |