Ismailin - Compound Card

Ismailin

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Ismailin

Structure
Zoomed Structure
  • 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

  • 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.

Structure

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

Structure

SMILES: c1cccc(c12)C(=O)C=C(C2=O)c(c3)c(=O)oc(c34)cccc4

Level: 1

Mol. Weight: 536.49 g/mol

Structure

SMILES: c1cccc(c12)C(=O)C=CC2=O

Level: 0

Mol. Weight: 536.49 g/mol

Structure

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

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