Tectorigenin 7-O-beta-D-glucopyranoside-4’-O-[beta-D-glucopyranosyl-(1'''→6''')-beta-D-glucopyranoside]
- Family: Plantae - Iridaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Isoflavone Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)c3coc4c(c3=O)c(O)c(c(c4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C34H42O21/c1-48-31-15(52-34-30(47)26(43)22(39)17(8-36)54-34)6-14-19(24(31)41)20(37)13(9-49-14)11-2-4-12(5-3-11)51-33-29(46)27(44)23(40)18(55-33)10-50-32-28(45)25(42)21(38)16(7-35)53-32/h2-6,9,16-18,21-23,25-30,32-36,38-47H,7-8,10H2,1H3/t16-,17-,18-,21-,22-,23-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1 |
| InChIKey | FHYZKFQKIPMRDZ-OGJQDLQGSA-N |
| Formula | C34H42O21 |
| HBA | 21 |
| HBD | 12 |
| MW | 786.69 |
| Rotatable Bonds | 11 |
| TPSA | 337.58 |
| LogP | -4.64 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.56 |
| Exact Mass | 786.22 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Iris spuria | Iridaceae | Plantae | 93026 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)ccc3-c(c4=O)coc(c45)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 786.69 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(cc3)ccc3-c(c4=O)coc(c45)cccc5
Level: 3
Mol. Weight: 786.69 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 786.69 g/mol
SMILES: c1cccc(c12)occ(c2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 786.69 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)-c4ccccc4
Level: 2
Mol. Weight: 786.69 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc3ccccc3
Level: 2
Mol. Weight: 786.69 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 786.69 g/mol
SMILES: c1cccc(c12)occ(c2=O)-c3ccccc3
Level: 1
Mol. Weight: 786.69 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 786.69 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 786.69 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 786.69 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 786.69 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 786.69 g/mol
Absorption
- Caco-2 (logPapp)
- -6.55
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 17.800
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3151.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 64.29
- 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
- Non-Inhibitor
Excretion
- Clearance
- 3.100
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -72.750
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.900
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.320
- 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
- -5716644.490
- Rat (Acute)
- 2.730
- Rat (Chronic Oral)
- 5.040
- Fathead Minnow
- 7224.550
- 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
- 636518.430
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -1.640
- Log(P)
- -2.84
- Log S
- -4.11
- Log(Vapor Pressure)
- -20882.68
- Melting Point
- 249.78
- pKa Acid
- -112.42
- pKa Basic
- 6.16
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 4 | 0.8077 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 4 | 0.8077 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7570 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7570 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7328 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7328 |
| Carbonyl reductase [NADPH] 1 | P16152 | CBR1_HUMAN | Homo sapiens | 3 | 0.7118 |
| Carbonyl reductase [NADPH] 1 | P16152 | CBR1_HUMAN | Homo sapiens | 3 | 0.7118 |
| dTDP-4-dehydrorhamnose 3,5-epimerase | A0A6L7H6N0 | A0A1S0QLH9_BACAN | Bacillus anthracis | 3 | 0.7042 |
| dTDP-4-dehydrorhamnose 3,5-epimerase | A0A6L7H6N0 | A0A1S0QLH9_BACAN | Bacillus anthracis | 3 | 0.7042 |