Dodegranoside B
- Family: Plantae - Salicaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | O=C(C1C(c2ccc(c(c2)O)O)C(C1c1ccc(c(c1)O)O)C(=O)OC[C@H]1O[C@@H](Oc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]1O[C@@H](Oc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C42H44O20/c43-19-11-9-17(13-23(19)47)29-31(39(55)57-15-27-33(49)35(51)37(53)41(61-27)59-25-7-3-1-5-21(25)45)30(18-10-12-20(44)24(48)14-18)32(29)40(56)58-16-28-34(50)36(52)38(54)42(62-28)60-26-8-4-2-6-22(26)46/h1-14,27-38,41-54H,15-16H2/t27-,28-,29?,30?,31?,32?,33-,34-,35+,36+,37-,38-,41-,42-/m1/s1 |
| InChIKey | UUXMGHQZLZZHLF-FZCYMZGGSA-N |
| Formula | C42H44O20 |
| HBA | 20 |
| HBD | 12 |
| MW | 868.79 |
| Rotatable Bonds | 12 |
| TPSA | 332.28 |
| LogP | -0.11 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 62 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.38 |
| Exact Mass | 868.24 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Flacourtia rukam | Salicaceae | Plantae | 1085434 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1OC(O2)CCCC2COC(=O)C3C(c4ccccc4)C(C3c5ccccc5)C(=O)OCC6CCCC(O6)Oc7ccccc7
Level: 6
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1OC(O2)CCCC2COC(=O)C3C(c4ccccc4)C(C3)C(=O)OCC5CCCC(O5)Oc6ccccc6
Level: 5
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C(C2c3ccccc3)C(c4ccccc4)C2C(=O)OCC5CCCC(O5)Oc6ccccc6
Level: 5
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1OC(O2)CCCC2COC(=O)C3CC(C3)C(=O)OCC4CCCC(O4)Oc5ccccc5
Level: 4
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C(C2)C(c3ccccc3)C2C(=O)OCC4CCCC(O4)Oc5ccccc5
Level: 4
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C2C(c3ccccc3)C(C2c4ccccc4)C(=O)OCC5CCCCO5
Level: 4
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1C2CC(c3ccccc3)C2C(=O)OCC4CCCC(O4)Oc5ccccc5
Level: 4
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C(C2)CC2C(=O)OCC3CCCC(O3)Oc4ccccc4
Level: 3
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C2C(c3ccccc3)C(C2)C(=O)OCC4CCCCO4
Level: 3
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1C(CC2)C2C(=O)OCC3CCCC(O3)Oc4ccccc4
Level: 3
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C2C(c3ccccc3)CC2c4ccccc4
Level: 3
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C2CC(C2)C(=O)OCC3CCCCO3
Level: 2
Mol. Weight: 868.79 g/mol
SMILES: C1CCC1C(=O)OCC2CCCC(O2)Oc3ccccc3
Level: 2
Mol. Weight: 868.79 g/mol
SMILES: O1CCCCC1COC(=O)C2C(CC2)c3ccccc3
Level: 2
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1C2CC(C2)c3ccccc3
Level: 2
Mol. Weight: 868.79 g/mol
SMILES: C1CCC1C(=O)OCC2CCCCO2
Level: 1
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 868.79 g/mol
SMILES: C1CCC1c2ccccc2
Level: 1
Mol. Weight: 868.79 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 868.79 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 868.79 g/mol
SMILES: C1CCC1
Level: 0
Mol. Weight: 868.79 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.44
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 664.58
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 87640.73
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.71
- Plasma Protein Binding
- 37.13
- 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
- 9.68
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2032.01
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.25
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.17
- Micronucleos
- Toxic
- NR-AhR
- Safe
- 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
- -159060810.75
- Rat (Acute)
- 2.55
- Rat (Chronic Oral)
- 5.07
- Fathead Minnow
- 200789.88
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 17882205.96
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -0.15
- Log(P)
- 0.91
- Log S
- -6.81
- Log(Vapor Pressure)
- -588789.48
- Melting Point
- 285.63
- pKa Acid
- -4234.82
- pKa Basic
- -8.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Q16539 | MK14_HUMAN | Homo sapiens | 3 | 0.9022 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.8537 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.8383 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8189 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8172 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 3 | 0.8021 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 3 | 0.8006 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.7983 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.7938 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7824 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.7805 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7759 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7548 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7528 |
| Glutaminyl-peptide cyclotransferase | Q16769 | QPCT_HUMAN | Homo sapiens | 4 | 0.7404 |
| Multidrug efflux pump subunit AcrB | P31224 | ACRB_ECOLI | Escherichia coli | 3 | 0.7385 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7362 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP9 | DEOD_ECO57 | Escherichia coli O157:H7 | 3 | 0.7359 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.7354 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7341 |
| Lethal factor | P15917 | LEF_BACAN | Bacillus anthracis | 3 | 0.7337 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7310 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7310 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7306 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7222 |
| 5-methylthioadenosine/S-adenosylhomocysteine deaminase | Q7NZ90 | Q7NZ90_CHRVO | Chromobacterium violaceum | 3 | 0.7197 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 2 | 0.7186 |
| Annexin A5 | P08758 | ANXA5_HUMAN | Homo sapiens | 2 | 0.7179 |
| Cyclic GMP-AMP phosphodiesterase SMPDL3A | Q92484 | ASM3A_HUMAN | Homo sapiens | 2 | 0.7157 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7154 |
| Caffeoyl-CoA O-methyltransferase | Q40313 | CAMT_MEDSA | Medicago sativa | 3 | 0.7140 |
| Dihydropteroate synthase | Q81VW8 | Q81VW8_BACAN | Bacillus anthracis | 2 | 0.7140 |
| Neutrophil gelatinase-associated lipocalin | P80188 | NGAL_HUMAN | Homo sapiens | 2 | 0.7120 |
| Cytidine and deoxycytidylate deaminase zinc-binding region | Q82Y41 | Q82Y41_NITEU | Nitrosomonas europaea | 3 | 0.7098 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7087 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7035 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7002 |