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Justisecundoside A
- Family: Acanthaceae
- Kingdom: Plantae
-
Class: Lignan
- Subclass: Lignan Glycoside
| Canonical Smiles | OCC1OC(OC[C@H]2[C@H](OC(=O)/C/2=C\c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C26H26O12/c27-8-20-21(28)22(29)23(30)26(37-20)32-9-15-14(5-12-1-3-16-18(6-12)35-10-33-16)25(31)38-24(15)13-2-4-17-19(7-13)36-11-34-17/h1-7,15,20-24,26-30H,8-11H2/b14-5-/t15-,20?,21?,22?,23?,24-,26?/m1/s1 |
| InChIKey | CYDRITHFTROMEJ-DNNJIYMVSA-N |
| Formula | C26H26O12 |
| HBA | 12 |
| HBD | 4 |
| MW | 530.48 |
| Rotatable Bonds | 6 |
| TPSA | 162.6 |
| LogP | 0.26 |
| Number Rings | 6 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.42 |
| Exact Mass | 530.14 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Justicia secunda | Acanthaceae | Plantae | 4190 |
Showing of synonyms
Justisecundoside A
No compound-protein relationship available.
SMILES: O1COc(c12)ccc(c2)C=C3C(=O)OC(c(c4)ccc(c45)OCO5)C3COC6CCCCO6
Level: 3
Mol. Weight: 452.46 g/mol
SMILES: O1COc(c12)ccc(c2)C=C3C(=O)OC(C3)c(c4)ccc(c45)OCO5
Level: 2
Mol. Weight: 338.32 g/mol
SMILES: O1COc(c12)ccc(c2)C=C3C(=O)OCC3COC4CCCCO4
Level: 2
Mol. Weight: 332.35 g/mol
SMILES: O1COc(c12)ccc(c2)C(OC(=O)C3=C)C3COC4CCCCO4
Level: 2
Mol. Weight: 332.35 g/mol
SMILES: C=C1C(=O)OC(C1)c(c2)ccc(c23)OCO3
Level: 1
Mol. Weight: 218.21 g/mol
SMILES: C1COC(=O)C1=Cc(c2)ccc(c23)OCO3
Level: 1
Mol. Weight: 218.21 g/mol
SMILES: C=C1C(=O)OCC1COC2CCCCO2
Level: 1
Mol. Weight: 212.24 g/mol
SMILES: O1COc(c12)cccc2
Level: 0
Mol. Weight: 122.12 g/mol
SMILES: C=C1C(=O)OCC1
Level: 0
Mol. Weight: 98.1 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 86.13 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -6.08
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.09
- Plasma Protein Binding
- 71.37
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.42
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.98
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -4301.18
- Rat (Acute)
- 2.62
- Rat (Chronic Oral)
- 3.14
- Fathead Minnow
- 13.58
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 449.36
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.33
- Log(P)
- 0.94
- Log S
- -2.99
- Log(Vapor Pressure)
- -9.64
- Melting Point
- 193.03
- pKa Acid
- 5.88
- pKa Basic
- 2.03
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8503 |
| Urokinase-type plasminogen activator | P00749 | UROK_HUMAN | Homo sapiens | 3 | 0.8431 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.8226 |
| Pantothenate synthetase | P9WIL5 | PANC_MYCTU | Mycobacterium tuberculosis | 3 | 0.8148 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8061 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7981 |
| Urokinase-type plasminogen activator | P00749 | UROK_HUMAN | Homo sapiens | 3 | 0.7977 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.7945 |
| MAP kinase-activated protein kinase 2 | P49137 | MAPK2_HUMAN | Homo sapiens | 3 | 0.7832 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 3 | 0.7699 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7548 |
| Flavin-dependent monooxygenase | Q93L51 | TETX_BACT4 | Bacteroides thetaiotaomicron | 3 | 0.7540 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7495 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7459 |
| Nickel-binding periplasmic protein | P33590 | NIKA_ECOLI | Escherichia coli | 2 | 0.7454 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7397 |
| Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 3 | 0.7375 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7308 |
| ALK tyrosine kinase receptor | Q9UM73 | ALK_HUMAN | Homo sapiens | 3 | 0.7280 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7272 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7257 |
| Histone deacetylase-like amidohydrolase | Q70I53 | HDAH_ALCSD | Alcaligenes sp.) | 2 | 0.7251 |
| Serine/threonine-protein kinase SKY1 | Q03656 | SKY1_YEAST | Saccharomyces cerevisiae | 2 | 0.7237 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7211 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7127 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7116 |
| Caffeoyl-CoA O-methyltransferase | Q40313 | CAMT_MEDSA | Medicago sativa | 3 | 0.7091 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 4 | 0.7070 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 2 | 0.7038 |
| ADP compounds hydrolase NudE | P45799 | NUDE_ECOLI | Escherichia coli | 2 | 0.7036 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 2 | 0.7035 |
| Elongation factor Tu 1 | P0CE47 | EFTU1_ECOLI | Escherichia coli | 3 | 0.7034 |