7′-O-glucoside of morelloflavone
- Family: Plantae - Guttiferae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Biflavonoid
| Canonical Smiles | OCC1OC(Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(c(c2)O)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2 |
| InChIKey | XUDCXSSDAZIAPT-UHFFFAOYSA-N |
| Formula | C36H30O16 |
| HBA | 16 |
| HBD | 10 |
| MW | 718.62 |
| Rotatable Bonds | 6 |
| TPSA | 277.27 |
| LogP | 1.97 |
| Number Rings | 7 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.22 |
| Exact Mass | 718.15 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Allanblackia floribunda | Guttiferae | Plantae | 469914 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(c(cc3)OC4CCCCO4)C(C5=O)C(c6ccccc6)Oc(c57)cccc7
Level: 4
Mol. Weight: 718.62 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(c(cc3)OC4CCCCO4)C(C5=O)COc(c56)cccc6
Level: 3
Mol. Weight: 718.62 g/mol
SMILES: O1CCCCC1Oc(cc2)c(c(c23)occc3=O)C(C4=O)C(c5ccccc5)Oc(c46)cccc6
Level: 3
Mol. Weight: 718.62 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(ccc3)C(C4=O)C(c5ccccc5)Oc(c46)cccc6
Level: 3
Mol. Weight: 718.62 g/mol
SMILES: O1CCCCC1Oc(cc2)c(c(c23)occc3=O)C(C4=O)COc(c45)cccc5
Level: 2
Mol. Weight: 718.62 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)c(ccc3)C(C4=O)COc(c45)cccc5
Level: 2
Mol. Weight: 718.62 g/mol
SMILES: O=c1ccoc(c12)c(ccc2)C(C3=O)C(c4ccccc4)Oc(c35)cccc5
Level: 2
Mol. Weight: 718.62 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 718.62 g/mol
SMILES: O=c1ccoc(c12)c(ccc2)C(C3=O)COc(c34)cccc4
Level: 1
Mol. Weight: 718.62 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 718.62 g/mol
SMILES: c1cccc(c12)OC(CC2=O)c3ccccc3
Level: 1
Mol. Weight: 718.62 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 718.62 g/mol
SMILES: c1cccc(c12)OCCC2=O
Level: 0
Mol. Weight: 718.62 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 718.62 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 718.62 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 718.62 g/mol
Absorption
- Caco-2 (logPapp)
- -6.32
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 0.97
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 923.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 49.37
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- Inhibitor
Excretion
- Clearance
- 8.57
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -20.74
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.12
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.33
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Toxic
- 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
- -1672858.08
- Rat (Acute)
- 2.55
- Rat (Chronic Oral)
- 4.54
- Fathead Minnow
- 2121.49
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 180474.0
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.08
- Log(P)
- 2.78
- Log S
- -5.73
- Log(Vapor Pressure)
- -5955.87
- Melting Point
- 268.59
- pKa Acid
- -13.87
- pKa Basic
- 6.88
| 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 | 0.8961 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8884 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8443 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.8406 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8301 |
| Stromelysin-1 | P08254 | MMP3_HUMAN | Homo sapiens | 4 | 0.8056 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.8053 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7955 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7927 |
| Thymidylate synthase | P0A886 | TYSY_ECO57 | Escherichia coli O157:H7 | 3 | 0.7902 |
| Tyrosine-protein kinase Lck | P06239 | LCK_HUMAN | Homo sapiens | 4 | 0.7900 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 3 | 0.7851 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7828 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7804 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 4 | 0.7710 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 3 | 0.7667 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 4 | 0.7597 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 3 | 0.7588 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7543 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7476 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.7433 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.7408 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7357 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7347 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7325 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7260 |
| Ras-related protein Ral-B | P11234 | RALB_HUMAN | Homo sapiens | 3 | 0.7159 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7130 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.7130 |
| Cysteine synthase | P45040 | CYSK_HAEIN | Haemophilus influenzae | 3 | 0.7026 |