Select a section from the left sidebar
Diphysin
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Coumarin
- Subclass: Dihydrocoumarin
| Canonical Smiles | Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2OC(=O)[C@H]1[C@@H]1C(=O)Oc2c([C@@H]1c1ccc(cc1)O)c(O)cc(c2)O)O |
|---|---|
| InChI | InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)23-25-19(35)9-17(33)11-21(25)39-29(37)27(23)28-24(14-3-7-16(32)8-4-14)26-20(36)10-18(34)12-22(26)40-30(28)38/h1-12,23-24,27-28,31-36H/t23-,24-,27+,28+/m0/s1 |
| InChIKey | WCAMADNGWUBZMH-KBJUPQRZSA-N |
| Formula | C30H22O10 |
| HBA | 10 |
| HBD | 6 |
| MW | 542.5 |
| Rotatable Bonds | 3 |
| TPSA | 173.98 |
| LogP | 3.95 |
| Number Rings | 6 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.13 |
| Exact Mass | 542.12 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ormocarpum kirkii | Leguminosae/Fabaceae | Plantae | 77284 |
| 2 | Ormocarpum sennoides | Leguminosae/Fabaceae | Plantae | 77289 |
Showing of synonyms
Diphysin
152246-61-2
- Chalo DM, Kakudidi E, et al. (2021). Chemical constituents of the roots of Ormocarpum sennoides subsp. Zanzibaricum. Biochemical Systematics and Ecology, 2021, 97,104277. [View]
- Adem FA, Mbaveng AT, et al. (2019). Cytotoxicity of isoflavones and biflavonoids from Ormocarpum kirkii towards multi-factorial drug resistant cancer. Phytomedicine, 2019, 58, 152853. [View]
No compound-protein relationship available.
SMILES: c1cccc(c12)OC(=O)C(C2c3ccccc3)C(C(=O)Oc(c45)cccc4)C5c6ccccc6
Level: 3
Mol. Weight: 542.5 g/mol
SMILES: c1cccc(c12)OC(=O)C(C2c3ccccc3)C(C4)C(=O)Oc(c45)cccc5
Level: 2
Mol. Weight: 542.5 g/mol
SMILES: c1cccc(c12)OC(=O)C(C2)C(C3)C(=O)Oc(c34)cccc4
Level: 1
Mol. Weight: 542.5 g/mol
SMILES: c1cccc(c12)OC(=O)CC2c3ccccc3
Level: 1
Mol. Weight: 542.5 g/mol
SMILES: C1CC(=O)Oc(c12)cccc2
Level: 0
Mol. Weight: 542.5 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 542.5 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.06
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.970
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.280
- Plasma Protein Binding
- 80.56
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.880
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.220
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.050
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.220
- 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
- Toxic
- T. Pyriformis
- -5223.020
- Rat (Acute)
- 2.150
- Rat (Chronic Oral)
- 4.150
- Fathead Minnow
- 19.240
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 561.060
- Hydration Free Energy
- -3.040
- Log(D) at pH=7.4
- 3.260
- Log(P)
- 2.08
- Log S
- -5.3
- Log(Vapor Pressure)
- -8.43
- Melting Point
- 373.45
- pKa Acid
- 10.78
- pKa Basic
- 3.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.9402 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.8601 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.8539 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8504 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8374 |
| Carbonic anhydrase 12 | O43570 | CAH12_HUMAN | Homo sapiens | 3 | 0.8356 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 3 | 0.8351 |
| Catalase-peroxidase 2 | O59651 | KATG2_HALMA | Haloarcula marismortui | 3 | 0.8077 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7999 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.7937 |
| Lactoperoxidase | A0A452E9Y6 | PERL_CAPHI | Capra hircus | 3 | 0.7920 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.7837 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7752 |
| Glucose-1-phosphate thymidylyltransferase | Q9HU22 | Q9HU22_PSEAE | Pseudomonas aeruginosa | 3 | 0.7714 |
| Plasma membrane ATPase | Q42932 | Q42932_NICPL | Nicotiana plumbaginifolia | 3 | 0.7657 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7649 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7630 |
| Cytohesin-2 | Q99418 | CYH2_HUMAN | Homo sapiens | 3 | 0.7593 |
| Glucose-1-phosphate thymidylyltransferase | Q9HU22 | Q9HU22_PSEAE | Pseudomonas aeruginosa | 3 | 0.7561 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7555 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7455 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7451 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7388 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7301 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7291 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7261 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7260 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7258 |
| Thymidylate synthase | P04818 | TYSY_HUMAN | Homo sapiens | 3 | 0.7238 |
| Decapping and exoribonuclease protein | O70348 | DXO_MOUSE | Mus musculus | 3 | 0.7221 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 3 | 0.7127 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 4 | 0.7098 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7055 |