ANPDB

Select a section from the left sidebar

Mallotojaponin B

Family: Plantae - Euphorbiaceae
Kingdom: Plantae
Class: Phenolic

Canonical Smiles	COc1c(Cc2c(O)c(C(=O)C)c(c(c2OC)C)O)c(O)c(c(c1CC=C(C)C)O)C(=O)C
InChI	InChI=1S/C25H30O8/c1-11(2)8-9-15-21(29)19(14(5)27)23(31)17(25(15)33-7)10-16-22(30)18(13(4)26)20(28)12(3)24(16)32-6/h8,28-31H,9-10H2,1-7H3
InChIKey	WVPDRBVWCPPZIR-UHFFFAOYSA-N
Formula	C₂₅H₃₀O₈
HBA	8
HBD	4
MW	458.51
Rotatable Bonds	8
TPSA	133.52
LogP	4.34
Number Rings	2
Number Aromatic Rings	2
Heavy Atom Count	33
Formal Charge	0
Fraction CSP3	0.36
Exact Mass	458.19
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]

Pubchem: 71657974

Cas: 1417701-55-3

Zinc: ZINC000095588281

Nmrshiftdb2: 70114023

Chembl: CHEMBL2337124

No compound-protein relationship available.

SMILES: c1ccccc1Cc2ccccc2

Level: 1

Mol. Weight: 458.51 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 458.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.75
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.980
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -0.82

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.820
Plasma Protein Binding: 59.63
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: 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: Non-Inhibitor

Excretion

Clearance: 11.460
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -0.300
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.620
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 7.470
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: Safe
T. Pyriformis: -42.750
Rat (Acute): 2.280
Rat (Chronic Oral): 3.330
Fathead Minnow: 5.050
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: 501.860
Hydration Free Energy: -4.660
Log(D) at pH=7.4: 2.960
Log(P): 6.09
Log S: -7.3
Log(Vapor Pressure): -8.06
Melting Point: 162.0
pKa Acid: 8.46
pKa Basic: 6.52

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9305
Chitinase	Q54276	Q54276_SERMA	Serratia marcescens	3	0.9225
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.9184
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.9085
Methionine aminopeptidase 2	P50579	MAP2_HUMAN	Homo sapiens	3	0.8842
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	3	0.8726
Transthyretin	Q9PTT3	Q9PTT3_SPAAU	Sparus aurata	3	0.8673
prolyl oligopeptidase	Q9X6R4	Q9X6R4_AERCA	Aeromonas caviae	3	0.8626
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.8603
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	4	0.8524
Methionine aminopeptidase 1	P53582	MAP11_HUMAN	Homo sapiens	3	0.8517
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8472
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8453
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.8406
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8392
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8254
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8214
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	3	0.8205
Mexicain	P84346	MEX1_JACME	Jacaratia mexicana	3	0.8191
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	3	0.8074
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1	O50008	METE1_ARATH	Arabidopsis thaliana	3	0.8049
Phenylalanine-4-hydroxylase	P00439	PH4H_HUMAN	Homo sapiens	3	0.8043
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.8009
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.7953
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7950
Proliferating cell nuclear antigen	P12004	PCNA_HUMAN	Homo sapiens	3	0.7880
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7873
Apoptosis regulator Bcl-2	P10415	BCL2_HUMAN	Homo sapiens	3	0.7867
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--LD-lysine ligase	Q9WY79	MURE_THEMA	Thermotoga maritima	4	0.7855
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	3	0.7816
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase	Q81LL4	MTNN_BACAN	Bacillus anthracis	3	0.7795
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7774
Na(+):neurotransmitter symporter (Snf family)	O67854	O67854_AQUAE	Aquifex aeolicus	3	0.7760
Nuclear receptor subfamily 4immunitygroup A member 1	P22736	NR4A1_HUMAN	Homo sapiens	3	0.7749
Glutathione S-transferase A1	P08263	GSTA1_HUMAN	Homo sapiens	3	0.7748
Carbonic anhydrase 1	P00915	CAH1_HUMAN	Homo sapiens	3	0.7716
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7688
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	4	0.7655
Thymidylate synthase	P0A886	TYSY_ECO57	Escherichia coli O157:H7	3	0.7641
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7627
Salicylate synthase	P9WFX1	MBTI_MYCTU	Mycobacterium tuberculosis	3	0.7583
Flavin reductase (NADPH)	P30043	BLVRB_HUMAN	Homo sapiens	3	0.7566
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7546
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7545
Lethal(3)malignant brain tumor-like protein 1	Q9Y468	LMBL1_HUMAN	Homo sapiens	3	0.7482
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	2	0.7477
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7475
Pyridoxal kinase	P82197	PDXK_SHEEP	Ovis aries	3	0.7465
Genome polyprotein	Q2YHF0	POLG_DEN4T	Dengue virus type 4	3	0.7444
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7415
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7409
Pancreatic alpha-amylase	P04746	AMYP_HUMAN	Homo sapiens	2	0.7402
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7390
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7387
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7372
Carbonic anhydrase 12	O43570	CAH12_HUMAN	Homo sapiens	3	0.7362
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7352
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7350
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7345
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	4	0.7342
prolyl oligopeptidase	Q9X6R4	Q9X6R4_AERCA	Aeromonas caviae	3	0.7340
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	4	0.7330
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.7329
Bromodomain protein, putative	Q8I240	Q8I240_PLAF7	Plasmodium falciparum	4	0.7328
Eukaryotic translation initiation factor 4E-1	P29557	IF4E1_WHEAT	Triticum aestivum	4	0.7319
Dipeptidyl peptidase 4	P27487	DPP4_HUMAN	Homo sapiens	3	0.7304
Cytohesin-2	Q99418	CYH2_HUMAN	Homo sapiens	3	0.7303
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7300
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7292
Gag-Pol polyprotein	P04584	POL_HV2RO	Human immunodeficiency virus type 2 subtype A	4	0.7281
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7267
Ribonuclease J	H9CZL7	H9CZL7_DEIRD	Deinococcus radiodurans	3	0.7252
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	3	0.7218
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7218
Prostaglandin reductase 2	Q8N8N7	PTGR2_HUMAN	Homo sapiens	4	0.7213
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7212
Catechol O-methyltransferase	P22734	COMT_RAT	Rattus norvegicus	4	0.7201
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7199
MutT/nudix family protein	O33199	O33199_MYCTO	Mycobacterium tuberculosis	3	0.7196
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7191
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7190
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7187
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7160
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7135
Nitroreductase domain-containing protein	Q8DW21	Q8DW21_STRMU	Streptococcus mutans serotype c	3	0.7114
Glycogen synthase kinase-3 beta	P49841	GSK3B_HUMAN	Homo sapiens	3	0.7107
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	3	0.7087
3-hydroxybenzoate 4-monooxygenase	Q6SSJ6	MOBA_COMTE	Comamonas testosteroni	3	0.7078
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7070
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7069
Calmodulin	P62157	CALM_BOVIN	Bos taurus	3	0.7063
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7045
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	O76083	PDE9A_HUMAN	Homo sapiens	3	0.7039
Virulence sensor histidine kinase PhoQ	P0DM80	PHOQ_SALTY	Salmonella typhimurium	3	0.7023
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7022
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	3	0.7010

Download SDF