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Phyllagallin D3
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Gallotannin
| Canonical Smiles | OCC1OC2OC(=O)c3cc(O)c(c(c3)Oc3c(cc(c(c3O)O)O)C(=O)OC3C(OC(=O)c4cc(c(Oc5c(C(=O)OC2C(C1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c4)O)OC(C(C3OC(=O)c1cc(O)c(c(c1)O)O)O)CO)O |
|---|---|
| InChI | InChI=1S/C54H44O36/c55-11-29-36(71)43(85-47(75)13-1-19(57)31(66)20(58)2-13)45-53(82-29)89-49(77)15-6-26(64)42(27(65)7-15)84-41-18(10-25(63)35(70)39(41)74)52(80)88-46-44(86-48(76)14-3-21(59)32(67)22(60)4-14)37(72)30(12-56)83-54(46)90-50(78)16-5-23(61)33(68)28(8-16)81-40-17(51(79)87-45)9-24(62)34(69)38(40)73/h1-10,29-30,36-37,43-46,53-74H,11-12H2 |
| InChIKey | SXQVTNLHIMAHLZ-UHFFFAOYSA-N |
| Formula | C54H44O36 |
| HBA | 36 |
| HBD | 20 |
| MW | 1268.91 |
| Rotatable Bonds | 6 |
| TPSA | 599.32 |
| LogP | 0.25 |
| Number Rings | 10 |
| Number Aromatic Rings | 6 |
| Heavy Atom Count | 90 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.22 |
| Exact Mass | 1268.16 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tamarix aphylla | Tamaricaceae | Plantae | 189786 |
Showing of synonyms
Phyllagallin D3
No compound-protein relationship available.
SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(C(CCO4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc7ccc(cc7)C(=O)OC8C(OC2=O)C(CCO8)OC(=O)c9ccccc9
Level: 2
Mol. Weight: 1268.91 g/mol
SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(ccc4)cc4Oc(cccc5)c5C(=O)OC(CCCO6)C6OC(=O)c(cc7)ccc7Oc(c38)cccc8
Level: 1
Mol. Weight: 1268.91 g/mol
SMILES: c1ccccc1C(=O)OC(CCO2)C(OC3=O)C2OC(=O)c(cc4)ccc4Oc(cccc5)c5C(=O)OC(CCCO6)C6OC(=O)c(ccc7)cc7Oc(c38)cccc8
Level: 1
Mol. Weight: 1268.91 g/mol
SMILES: c1cccc(c12)Oc3cc(ccc3)C(=O)OC4C(CCCO4)OC(=O)c5c(cccc5)Oc6ccc(cc6)C(=O)OC7C(OC2=O)CCCO7
Level: 0
Mol. Weight: 1268.91 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 1268.91 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.33
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 24890208575.7
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3252859346904.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.13
- Plasma Protein Binding
- -12.15
- 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
- 10.15
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -75654142323.6
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -30891.25
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.05
- 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
- -5903782500290081.0
- Rat (Acute)
- 2.72
- Rat (Chronic Oral)
- 12663093.72
- Fathead Minnow
- 7452268393912.28
- 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
- 664011880272587.4
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -369124336.78
- Log(P)
- -42969.87
- Log S
- -8.31
- Log(Vapor Pressure)
- -21865578384822.08
- Melting Point
- -6639553.97
- pKa Acid
- -159325204899.75
- pKa Basic
- -1281766563.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.8563 |
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.8563 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8540 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8540 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8518 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8518 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8374 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.8374 |
| MAP kinase-activated protein kinase 2 | P49137 | MAPK2_HUMAN | Homo sapiens | 3 | 0.8283 |
| MAP kinase-activated protein kinase 2 | P49137 | MAPK2_HUMAN | Homo sapiens | 3 | 0.8283 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.8233 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.8233 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.8225 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.8225 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8119 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8119 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7864 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7864 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7780 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7780 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7367 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7367 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7322 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7322 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 5 | 0.7226 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 5 | 0.7226 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7144 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7144 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7136 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7136 |
| Basic phospholipase A2 homolog piratoxin-1 | P58399 | PA2H1_BOTPI | Bothrops pirajai | 4 | 0.7120 |
| Basic phospholipase A2 homolog piratoxin-1 | P58399 | PA2H1_BOTPI | Bothrops pirajai | 4 | 0.7120 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 5 | 0.7118 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 5 | 0.7118 |
| Gag-Pol polyprotein | P03366 | POL_HV1B1 | Human immunodeficiency virus type 1 group M subtype B | 4 | 0.7086 |
| Gag-Pol polyprotein | P03366 | POL_HV1B1 | Human immunodeficiency virus type 1 group M subtype B | 4 | 0.7086 |
| Protein mono-ADP-ribosyltransferase PARP3 | Q9Y6F1 | PARP3_HUMAN | Homo sapiens | 3 | 0.7073 |
| Protein mono-ADP-ribosyltransferase PARP3 | Q9Y6F1 | PARP3_HUMAN | Homo sapiens | 3 | 0.7073 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7024 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7024 |