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Mallotojaponin C
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | COc1c(Cc2c(OC)c(CC=C(C)C)c(c(c2O)C(=O)C)O)c(O)c(c(c1CC=C(C)C)O)C(=O)C |
|---|---|
| InChI | InChI=1S/C29H36O8/c1-14(2)9-11-18-24(32)22(16(5)30)26(34)20(28(18)36-7)13-21-27(35)23(17(6)31)25(33)19(29(21)37-8)12-10-15(3)4/h9-10,32-35H,11-13H2,1-8H3 |
| InChIKey | SQDDGCHCPZMCOU-UHFFFAOYSA-N |
| Formula | C29H36O8 |
| HBA | 8 |
| HBD | 4 |
| MW | 512.6 |
| Rotatable Bonds | 10 |
| TPSA | 133.52 |
| LogP | 5.54 |
| Number Rings | 2 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.38 |
| Exact Mass | 512.24 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mallotus oppositifolius | Euphorbiaceae | Plantae | 396489 |
Showing of synonyms
Mallotojaponin C
1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl)methyl)-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)ethanone
1-[3-[[3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]ethanone
CHEMBL2337125
DTXSID701045321
Q15426203
No compound-protein relationship available.
SMILES: c1ccccc1Cc2ccccc2
Level: 1
Mol. Weight: 512.6 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 512.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.52
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.950
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.810
- Plasma Protein Binding
- 58.17
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-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
- 9.980
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.320
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- 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
- 7.930
- 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
- -286.560
- Rat (Acute)
- 2.250
- Rat (Chronic Oral)
- 3.440
- Fathead Minnow
- 5.990
- 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
- 520.610
- Hydration Free Energy
- -3.220
- Log(D) at pH=7.4
- 3.320
- Log(P)
- 7.33
- Log S
- -7.68
- Log(Vapor Pressure)
- -8.61
- Melting Point
- 161.64
- pKa Acid
- 8.59
- pKa Basic
- 6.78
| 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 | 0.9290 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9196 |
| prolyl oligopeptidase | Q9X6R4 | Q9X6R4_AERCA | Aeromonas caviae | 3 | 0.9140 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.8801 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8758 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.8551 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.8400 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 3 | 0.8321 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.8202 |
| 5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 | O50008 | METE1_ARATH | Arabidopsis thaliana | 3 | 0.8202 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8179 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.8144 |
| Mexicain | P84346 | MEX1_JACME | Jacaratia mexicana | 3 | 0.7758 |
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.7753 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 3 | 0.7743 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7695 |
| Cyclic GMP-AMP phosphodiesterase SMPDL3A | Q92484 | ASM3A_HUMAN | Homo sapiens | 3 | 0.7694 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 3 | 0.7641 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7623 |
| Genome polyprotein | Q2YHF0 | POLG_DEN4T | Dengue virus type 4 | 3 | 0.7572 |
| UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--LD-lysine ligase | Q9WY79 | MURE_THEMA | Thermotoga maritima | 4 | 0.7543 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.7509 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7447 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7416 |
| DNA-directed DNA polymerase | Q38087 | DPOL_BPR69 | Escherichia phage RB69 | 3 | 0.7414 |
| Metallo-beta-lactamase | G5ELM3 | G5ELM3_SERMA | Serratia marcescens | 3 | 0.7413 |
| RNA 2',3'-cyclic phosphodiesterase | P37025 | THPR_ECOLI | Escherichia coli | 3 | 0.7363 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7291 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7199 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 3 | 0.7196 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7195 |
| Cytohesin-2 | Q99418 | CYH2_HUMAN | Homo sapiens | 3 | 0.7173 |
| Thymidine phosphorylase | Q7CP66 | TYPH_SALTY | Salmonella typhimurium | 3 | 0.7167 |
| YbaK/aminoacyl-tRNA synthetase-associated domain-containing protein | Q5SHN1 | Q5SHN1_THET8 | Thermus thermophilus | 3 | 0.7144 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | O02697 | PK3CG_PIG | Sus scrofa | 3 | 0.7129 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7073 |
| MutT/nudix family protein | O33199 | O33199_MYCTO | Mycobacterium tuberculosis | 3 | 0.7063 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7041 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 3 | 0.7040 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7038 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7018 |