Mallotojaponin D - Compound Card

Mallotojaponin D

Select a section from the left sidebar

Mallotojaponin D

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles COc1c(Cc2c(O)c(C(=O)C)c3c(c2OC)cc(o3)C(=C)C)c(O)c(c(c1C)O)C(=O)C
InChI InChI=1S/C25H26O8/c1-10(2)17-9-16-24(32-7)15(22(30)19(13(5)27)25(16)33-17)8-14-21(29)18(12(4)26)20(28)11(3)23(14)31-6/h9,28-30H,1,8H2,2-7H3
InChIKey OMLBGZIRXOCXFR-UHFFFAOYSA-N
Formula C25H26O8
HBA 8
HBD 3
MW 454.48
Rotatable Bonds 7
TPSA 126.43
LogP 4.9
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.28
Exact Mass 454.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Mallotus oppositifolius Euphorbiaceae Plantae 396489

Showing of synonyms

  • Tchangoue YAN, Tchamgoue J, et al. (2020). Antibacterial phloroglucinols derivatives from the leaves of Mallotus oppositifolius (Geisler) Müll. Arg. (Euphorbiaceae).. Fitoterapia,2020, 142, 104527. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1Cc(c2)ccc(c23)occ3

Level: 1

Mol. Weight: 454.48 g/mol

Structure

SMILES: c1coc(c12)cccc2

Level: 0

Mol. Weight: 454.48 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 454.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.3
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.860
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.120
Plasma Protein Binding
75.76
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
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
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.200
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.560
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.580
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.890
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
Safe
T. Pyriformis
-76.280
Rat (Acute)
2.520
Rat (Chronic Oral)
3.160
Fathead Minnow
5.300
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
513.810
Hydration Free Energy
-3.160
Log(D) at pH=7.4
3.600
Log(P)
6.12
Log S
-7.77
Log(Vapor Pressure)
-9.01
Melting Point
180.08
pKa Acid
6.69
pKa Basic
4.73
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.9304
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9276
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9231
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8953
Carbonic anhydrase 13 Q8N1Q1 CAH13_HUMAN Homo sapiens 3 0.8899
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.8824
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.8761
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.8713
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.8579
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8535
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8522
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8487
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8486
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.8438
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.8423
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8358
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8357
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.8354
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8345
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.8343
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8291
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8268
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8238
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8198
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8196
Apoptosis regulator Bcl-2 P10415 BCL2_HUMAN Homo sapiens 3 0.8178
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8171
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.8157
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8140
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8063
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 4 0.8047
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.8031
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8028
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8024
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.8018
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 3 0.7972
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7961
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7950
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7931
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.7888
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7875
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7866
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7848
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7823
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7819
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 3 0.7815
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7805
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 5 0.7787
Cytohesin-2 Q99418 CYH2_HUMAN Homo sapiens 3 0.7783
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7761
Beta-glucuronidase P05804 BGLR_ECOLI Escherichia coli 3 0.7753
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7738
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 4 0.7703
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7684
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7665
Nitroreductase domain-containing protein Q8DW21 Q8DW21_STRMU Streptococcus mutans serotype c 3 0.7658
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7645
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7578
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7532
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7522
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7514
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7501
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7498
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7494
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7488
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.7460
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 4 0.7451
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7448
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7428
Cytochrome P450 2C19 P33261 CP2CJ_HUMAN Homo sapiens 3 0.7423
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7413
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7410
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7409
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7398
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7397
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 3 0.7394
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 3 0.7364
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 3 0.7363
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7318
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.7306
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7305
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7302
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7276
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 3 0.7271
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7264
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7241
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7240
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7225
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7224
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7223
Aldo-keto reductase family 1 member A1 P50578 AK1A1_PIG Sus scrofa 3 0.7215
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7214
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7210
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7209
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7206
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7197
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7190
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.7188
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 4 0.7185
Scytalone dehydratase P56221 SCYD_MAGO7 Pyricularia oryzae 5 0.7182
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 4 0.7181
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7181
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.7175
MutT/nudix family protein O33199 O33199_MYCTO Mycobacterium tuberculosis 3 0.7174
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.7173
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7159
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7158
Cytochrome P450 2C8 P10632 CP2C8_HUMAN Homo sapiens 3 0.7153
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 4 0.7150
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7150
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7133
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7132
Bromodomain protein, putative Q8I240 Q8I240_PLAF7 Plasmodium falciparum 4 0.7127
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7113
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7102
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 3 0.7101
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7095
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7090
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7086
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7078
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7077
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7076
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7072
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7066
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7066
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 3 0.7065
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7062
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7059
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7057
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7053
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 4 0.7050
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7046
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7036
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7034
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7022
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7021
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7014
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7013
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7007
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7003
Prolyl endopeptidase P23687 PPCE_PIG Sus scrofa 3 0.7002
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7000

Download SDF