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Gypsin C
- Family: Plantae - Caryophyllaceae
- Kingdom: Plantae
-
Class: Peptide
- Subclass: Cyclopeptide
| Canonical Smiles | Oc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CC(C)C)CCC3)CCC2 |
|---|---|
| InChI | InChI=1S/C42H62N8O9/c1-23(2)20-29-36(53)47-31(21-24(3)4)41(58)50-19-9-12-34(50)42(59)49-18-8-10-32(49)38(55)43-25(5)35(52)44-26(6)40(57)48-17-7-11-33(48)39(56)46-30(37(54)45-29)22-27-13-15-28(51)16-14-27/h13-16,23-26,29-34,51H,7-12,17-22H2,1-6H3,(H,43,55)(H,44,52)(H,45,54)(H,46,56)(H,47,53)/t25-,26-,29-,30-,31-,32-,33-,34-/m0/s1 |
| InChIKey | CZLLFFWTDRQIDR-PWCCRCDVSA-N |
| Formula | C42H62N8O9 |
| HBA | 9 |
| HBD | 6 |
| MW | 823.0 |
| Rotatable Bonds | 6 |
| TPSA | 226.66 |
| LogP | 0.48 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 822.46 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gypsophila arabica | Caryophyllaceae | Plantae | 2161765 |
Showing of synonyms
Gypsin C
No compound-protein relationship available.
SMILES: C1CCN(C12)C(=O)CNC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)C4N(CCC4)C(=O)CNC(=O)CNC(=O)C5N(C2=O)CCC5
Level: 1
Mol. Weight: 823.0 g/mol
SMILES: C1CCN(C12)C(=O)CNC(=O)CNC(=O)CNC(=O)C3N(CCC3)C(=O)CNC(=O)CNC(=O)C4N(C2=O)CCC4
Level: 0
Mol. Weight: 823.0 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 823.0 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 124.920
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 17098.59
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.700
- Plasma Protein Binding
- 76.45
- 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
- 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
- 5.680
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -401.260
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.680
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.760
- 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
- -31031810.560
- Rat (Acute)
- 4.830
- Rat (Chronic Oral)
- 1.930
- Fathead Minnow
- 39177.500
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 3485043.610
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.340
- Log(P)
- -0.09
- Log S
- -3.77
- Log(Vapor Pressure)
- -114680.68
- Melting Point
- 346.73
- pKa Acid
- -773.15
- pKa Basic
- 7.41
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.8742 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.8742 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.8076 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 3 | 0.8076 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7467 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7467 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7381 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7381 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 3 | 0.7374 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 3 | 0.7374 |
| 3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 2 | 0.7356 |
| 3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 2 | 0.7356 |
| Gentisate 1,2-dioxygenase | Q67FT0 | Q67FT0_PSESE | Pseudaminobacter salicylatoxidans | 2 | 0.7098 |
| Gentisate 1,2-dioxygenase | Q67FT0 | Q67FT0_PSESE | Pseudaminobacter salicylatoxidans | 2 | 0.7098 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7083 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7083 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7046 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7046 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 3 | 0.7037 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 3 | 0.7037 |