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Ismailin
- Family: Plantae - Ebenaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Coumarin Quinone
Canonical Smiles | Cc1cc(O)c2c(c1)C(=O)C(=C(C2=O)c1c(=O)oc2c(c1O)c(C)ccc2)c1c(=O)oc2c(c1O)c(C)ccc2 |
---|---|
InChI | InChI=1S/C31H20O9/c1-12-10-15-21(16(32)11-12)29(36)23(25-28(35)20-14(3)7-5-9-18(20)40-31(25)38)22(26(15)33)24-27(34)19-13(2)6-4-8-17(19)39-30(24)37/h4-11,32,34-35H,1-3H3 |
InChIKey | ANMHSKMVWXRFBM-UHFFFAOYSA-N |
Formula | C31H20O9 |
HBA | 9 |
HBD | 3 |
MW | 536.49 |
Rotatable Bonds | 2 |
TPSA | 155.25 |
LogP | 4.93 |
Number Rings | 6 |
Number Aromatic Rings | 5 |
Heavy Atom Count | 40 |
Formal Charge | 0 |
Fraction CSP3 | 0.1 |
Exact Mass | 536.11 |
Number of Lipinski Rule Violations | 1 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Diospyros bipindensis | Ebenaceae | Plantae | 413723 |
2 | Diospyros canaliculata | Ebenaceae | Plantae | 2945278 |
Showing of synonyms
Ismailin
86377-54-0
5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione
NSC377682
NSC-377682
- Lenta NB, Ngamgwe FR, et al. (2015). Compounds from Diospyros canaliculata (Ebenaceae) and their Antiparasitic Activities. Journal of Pure and Applied Chemistry, 2015, 6(2), 56–65. [View]
- Cesari I, Queiroz EF, et al. (2013). Extensive phytochemical investigation of the polar constituents of Diospyros bipindensis Gürke traditionally used by Baka pygmies.. Phytochemistry,2013, 96, 279-287. [View] [PubMed]
No compound-protein relationship available.
SMILES: c1cccc(c12)oc(=O)c(c2)C(C3=O)=C(C(=O)c(c34)cccc4)c(c5)c(=O)oc(c56)cccc6
Level: 2
Mol. Weight: 536.49 g/mol
SMILES: c1cccc(c12)C(=O)C=C(C2=O)c(c3)c(=O)oc(c34)cccc4
Level: 1
Mol. Weight: 536.49 g/mol
SMILES: c1cccc(c12)C(=O)C=CC2=O
Level: 0
Mol. Weight: 536.49 g/mol
SMILES: c1cccc(c12)oc(=O)cc2
Level: 0
Mol. Weight: 536.49 g/mol
Anti-plasmodial
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.23
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.62
- Plasma Protein Binding
- 94.92
- 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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.66
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.48
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.23
- 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
- -4528.35
- Rat (Acute)
- 3.08
- Rat (Chronic Oral)
- 3.04
- Fathead Minnow
- 18.94
- 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
- 572.67
- Hydration Free Energy
- -3.0
- Log(D) at pH=7.4
- 2.88
- Log(P)
- 4.41
- Log S
- -6.19
- Log(Vapor Pressure)
- -7.87
- Melting Point
- 299.2
- pKa Acid
- 10.48
- pKa Basic
- 0.41
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.9135 |
prolyl oligopeptidase | Q9X6R4 | Q9X6R4_AERCA | Aeromonas caviae | 3 | 0.8758 |
Urokinase-type plasminogen activator | P00749 | UROK_HUMAN | Homo sapiens | 3 | 0.8241 |
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7870 |
Nodulin-13 | P93330 | NOD13_MEDTR | Medicago truncatula | 3 | 0.7634 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 4 | 0.7618 |
Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7574 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7385 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7352 |
Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 3 | 0.7270 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 4 | 0.7230 |
Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7175 |
Genome polyprotein | Q2YHF0 | POLG_DEN4T | Dengue virus type 4 | 3 | 0.7151 |
Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.7127 |
Carbonic anhydrase 12 | O43570 | CAH12_HUMAN | Homo sapiens | 3 | 0.7111 |
5-formyltetrahydrofolate cyclo-ligase | P75430 | MTHFS_MYCPN | Mycoplasma pneumoniae | 2 | 0.7094 |
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Q15119 | PDK2_HUMAN | Homo sapiens | 3 | 0.7085 |
Polymerase basic protein 2 | P31345 | PB2_I75A3 | Influenza A virus | 3 | 0.7077 |
Cyclic GMP-AMP synthase | Q8C6L5 | CGAS_MOUSE | Mus musculus | 3 | 0.7034 |
D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 2 | 0.7002 |
Pol protein | Q000H7 | Q000H7_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.7001 |