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Presengulone
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Quinone
| Canonical Smiles | COC1=CC(=O)c2c(C1=O)c(c1c(OC)cc3c(c1O)c(O)c1c(c3)CC(CC1=O)(C)O)c1c(c2O)c(O)cc(c1)C |
|---|---|
| InChI | InChI=1S/C32H26O10/c1-12-5-15-23(16(33)6-12)31(39)25-17(34)9-20(42-4)28(36)27(25)24(15)26-19(41-3)8-13-7-14-10-32(2,40)11-18(35)21(14)29(37)22(13)30(26)38/h5-9,33,37-40H,10-11H2,1-4H3 |
| InChIKey | KNJWIJRELUDGDV-UHFFFAOYSA-N |
| Formula | C32H26O10 |
| HBA | 10 |
| HBD | 5 |
| MW | 570.55 |
| Rotatable Bonds | 3 |
| TPSA | 170.82 |
| LogP | 4.59 |
| Number Rings | 6 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.22 |
| Exact Mass | 570.15 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senna sophera | Leguminosae/Fabaceae | Plantae | 948718 |
Showing of synonyms
Presengulone
Pubchem:
102318023
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)c(c12)cc3c(cccc3)c2-c(cc4)cc(c5)c4cc(c56)CCCC6=O
Level: 1
Mol. Weight: 570.55 g/mol
SMILES: O=C1C=CC(=O)c(c12)cc3c(c2)cccc3
Level: 0
Mol. Weight: 570.55 g/mol
SMILES: O=C1CCCc(c12)cc3c(c2)cccc3
Level: 0
Mol. Weight: 570.55 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.74
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.830
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 6.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.140
- Plasma Protein Binding
- 69.33
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.310
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.040
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.240
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.000
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -8758.560
- Rat (Acute)
- 2.660
- Rat (Chronic Oral)
- 3.800
- Fathead Minnow
- 24.930
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 520.990
- Hydration Free Energy
- -3.100
- Log(D) at pH=7.4
- 3.560
- Log(P)
- 5.03
- Log S
- -8.33
- Log(Vapor Pressure)
- -11.64
- Melting Point
- 277.22
- pKa Acid
- 5.45
- pKa Basic
- 3.98
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9653 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9653 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.9040 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.9040 |
| Serine/threonine-protein kinase SKY1 | Q03656 | SKY1_YEAST | Saccharomyces cerevisiae | 3 | 0.8908 |
| Serine/threonine-protein kinase SKY1 | Q03656 | SKY1_YEAST | Saccharomyces cerevisiae | 3 | 0.8908 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8553 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8553 |
| Gag-Pol polyprotein | P03367 | POL_HV1BR | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7584 |
| Gag-Pol polyprotein | P03367 | POL_HV1BR | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7584 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7285 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7285 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7283 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7283 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7128 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7128 |
| DNA polymerase III subunit epsilon | P03007 | DPO3E_ECOLI | Escherichia coli | 3 | 0.7110 |
| DNA polymerase III subunit epsilon | P03007 | DPO3E_ECOLI | Escherichia coli | 3 | 0.7110 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.7009 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.7009 |