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10-hydroxy-10-(physcion-7'-yl)-chrysophanol anthrone
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Bisanthraquinone
| Canonical Smiles | COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1C1(O)c2c(O)cc(cc2C(=O)c2c1c(O)c(c(c2)OC)C)C)O)O |
|---|---|
| InChI | InChI=1S/C33H26O10/c1-12-6-15-23(19(34)8-12)31(39)24-16(29(15)37)10-22(43-5)27(32(24)40)33(41)25-17(7-13(2)9-20(25)35)30(38)18-11-21(42-4)14(3)28(36)26(18)33/h6-11,34-36,40-41H,1-5H3 |
| InChIKey | BMGKXMXNELNCGO-UHFFFAOYSA-N |
| Formula | C33H26O10 |
| HBA | 10 |
| HBD | 5 |
| MW | 582.56 |
| Rotatable Bonds | 3 |
| TPSA | 170.82 |
| LogP | 4.06 |
| Number Rings | 6 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.18 |
| Exact Mass | 582.15 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senna didymobotrya | Leguminosae/Fabaceae | Plantae | 72401 |
Showing of synonyms
10-hydroxy-10-(physcion-7'-yl)-chrysophanol anthrone
No compound-protein relationship available.
SMILES: c1cccc(C2=O)c1C(=O)c(c23)ccc(c3)C(c(c45)cccc5)c6c(C4=O)cccc6
Level: 1
Mol. Weight: 582.56 g/mol
SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3
Level: 0
Mol. Weight: 582.56 g/mol
SMILES: c1cccc(c12)Cc3c(C2=O)cccc3
Level: 0
Mol. Weight: 582.56 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.83
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.930
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 8.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.100
- Plasma Protein Binding
- 76.61
- 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
- Non-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
- Inhibitor
Excretion
- Clearance
- 7.210
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.430
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.880
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.620
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -14986.240
- Rat (Acute)
- 2.430
- Rat (Chronic Oral)
- 4.690
- Fathead Minnow
- 36.960
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 490.120
- Hydration Free Energy
- -2.990
- Log(D) at pH=7.4
- 3.690
- Log(P)
- 7.04
- Log S
- -7.21
- Log(Vapor Pressure)
- -13.26
- Melting Point
- 279.92
- pKa Acid
- 10.43
- pKa Basic
- 1.56
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 4 | 0.8244 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 4 | 0.8244 |
| Streptogramin A acetyltransferase | P50870 | VATD_ENTFC | Enterococcus faecium | 3 | 0.7467 |
| Streptogramin A acetyltransferase | P50870 | VATD_ENTFC | Enterococcus faecium | 3 | 0.7467 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 4 | 0.7436 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 4 | 0.7436 |
| Protoporphyrinogen oxidase | P50336 | PPOX_HUMAN | Homo sapiens | 3 | 0.7279 |
| Protoporphyrinogen oxidase | P50336 | PPOX_HUMAN | Homo sapiens | 3 | 0.7279 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7239 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7239 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7204 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7204 |