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Mesozygin C
- Family: Plantae - Moraceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone
| Canonical Smiles | OC/C(=C/Cc1c(O)ccc(c1O)C(=O)[C@@H]1[C@H](CC(=C[C@@H]1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)C)c1ccc(cc1O)O)/C |
|---|---|
| InChI | InChI=1S/C40H36O12/c1-18(17-41)3-6-24-28(44)10-9-25(38(24)49)39(50)35-26(22-7-4-20(42)13-29(22)45)11-19(2)12-27(35)36-31(47)16-34-37(40(36)51)32(48)15-33(52-34)23-8-5-21(43)14-30(23)46/h3-5,7-10,12-16,26-27,35,41-47,49,51H,6,11,17H2,1-2H3/b18-3+/t26-,27+,35-/m1/s1 |
| InChIKey | UZZXCRKADQPWQC-HJMRDDTMSA-N |
| Formula | C40H36O12 |
| HBA | 12 |
| HBD | 9 |
| MW | 708.72 |
| Rotatable Bonds | 8 |
| TPSA | 229.35 |
| LogP | 6.3 |
| Number Rings | 6 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.2 |
| Exact Mass | 708.22 |
| Number of Lipinski Rule Violations | 4 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Morus mesozygia | Moraceae | Plantae | 3054370 |
Showing of synonyms
Mesozygin C
Pubchem:
57335176
Zinc:
ZINC000200729988
No compound-protein relationship available.
SMILES: c1ccccc1C2CC=CC(C2C(=O)c3ccccc3)c(c4)ccc(c45)oc(cc5=O)-c6ccccc6
Level: 4
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1C(=O)C2CCC=CC2c(c3)ccc(c34)oc(cc4=O)-c5ccccc5
Level: 3
Mol. Weight: 708.72 g/mol
SMILES: O=c1ccoc(c12)ccc(c2)C(C3C(=O)c4ccccc4)C=CCC3c5ccccc5
Level: 3
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)C4C=CCC(C4)c5ccccc5
Level: 3
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1C(=O)C2CCC=CC2c(c3)ccc(c34)occc4=O
Level: 2
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)ccc(c3)C4C=CCCC4
Level: 2
Mol. Weight: 708.72 g/mol
SMILES: O=c1ccoc(c12)ccc(c2)C3C=CCC(C3)c4ccccc4
Level: 2
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1C(=O)C2C(CC=CC2)c3ccccc3
Level: 2
Mol. Weight: 708.72 g/mol
SMILES: O=c1ccoc(c12)ccc(c2)C3C=CCCC3
Level: 1
Mol. Weight: 708.72 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 708.72 g/mol
SMILES: C1CC=CCC1C(=O)c2ccccc2
Level: 1
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1C2CC=CCC2
Level: 1
Mol. Weight: 708.72 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 708.72 g/mol
SMILES: C1=CCCCC1
Level: 0
Mol. Weight: 708.72 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 708.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.31
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -1.23
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 639.24
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.97
- Plasma Protein Binding
- 96.61
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.83
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -12.46
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.22
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.59
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -1155134.86
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 3.99
- Fathead Minnow
- 1469.21
- 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
- 122240.35
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.9
- Log(P)
- 6.49
- Log S
- -7.19
- Log(Vapor Pressure)
- -4033.1
- Melting Point
- 316.88
- pKa Acid
- -1.96
- pKa Basic
- 8.06
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.9697 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.9457 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.9375 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.9252 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.9115 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.9012 |
| IOMT 3 | Q06YR3 | Q06YR3_MEDTR | Medicago truncatula | 4 | 0.8908 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 3 | 0.8890 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.8885 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8825 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 3 | 0.8787 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.8611 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.8600 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8579 |
| Cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase | Q46381 | BPHB_COMTE | Comamonas testosteroni | 3 | 0.8527 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8513 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8312 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8215 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.8201 |
| AcsD | Q93AT8 | Q93AT8_DICCH | Dickeya chrysanthemi | 4 | 0.8084 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8077 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.8030 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8024 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 3 | 0.7996 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.7992 |
| Nucleoside diphosphate kinase A 2 | P52175 | NDKA2_BOVIN | Bos taurus | 4 | 0.7952 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | O76074 | PDE5A_HUMAN | Homo sapiens | 4 | 0.7947 |
| Valacyclovir hydrolase | Q86WA6 | BPHL_HUMAN | Homo sapiens | 3 | 0.7876 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7824 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | O02697 | PK3CG_PIG | Sus scrofa | 5 | 0.7776 |
| GCN5-related N-acetyltransferase | B1YEL6 | B1YEL6_EXIS2 | Exiguobacterium sibiricum | 3 | 0.7756 |
| GCN5-related N-acetyltransferase | B1YEL6 | B1YEL6_EXIS2 | Exiguobacterium sibiricum | 3 | 0.7755 |
| Cytohesin-2 | Q99418 | CYH2_HUMAN | Homo sapiens | 3 | 0.7742 |
| Aurora kinase A | O14965 | AURKA_HUMAN | Homo sapiens | 3 | 0.7688 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7675 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7664 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7661 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7659 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7652 |
| S-adenosylmethionine decarboxylase proenzyme | P17707 | DCAM_HUMAN | Homo sapiens | 4 | 0.7652 |
| Bromodomain adjacent to zinc finger domain protein 2B | Q9UIF8 | BAZ2B_HUMAN | Homo sapiens | 3 | 0.7645 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 4 | 0.7630 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7622 |
| cGMP-dependent protein kinase 1 | Q13976 | KGP1_HUMAN | Homo sapiens | 3 | 0.7606 |
| MAP kinase-activated protein kinase 2 | P49137 | MAPK2_HUMAN | Homo sapiens | 3 | 0.7591 |
| F420-dependent NADP reductase | O29370 | FNO_ARCFU | Archaeoglobus fulgidus | 4 | 0.7551 |
| Death-associated protein kinase 1 | P53355 | DAPK1_HUMAN | Homo sapiens | 4 | 0.7549 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 3 | 0.7526 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7520 |
| Genome polyprotein | Q2YHF0 | POLG_DEN4T | Dengue virus type 4 | 3 | 0.7490 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7486 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7462 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7458 |
| Neuropilin-1 | O14786 | NRP1_HUMAN | Homo sapiens | 4 | 0.7439 |
| Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.7410 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 3 | 0.7376 |
| 4-hydroxyphenylacetate 3-monooxygenase | Q8YHT7 | Q8YHT7_BRUME | Brucella melitensis biotype 1 | 2 | 0.7361 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7339 |
| Urokinase-type plasminogen activator | P00749 | UROK_HUMAN | Homo sapiens | 3 | 0.7299 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.7291 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 3 | 0.7290 |
| Renin | P00797 | RENI_HUMAN | Homo sapiens | 3 | 0.7281 |
| L-lactate dehydrogenase A chain | P04642 | LDHA_RAT | Rattus norvegicus | 3 | 0.7258 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 3 | 0.7243 |
| 1,4-alpha-glucan branching enzyme GlgB | A7ZSW5 | GLGB_ECO24 | Escherichia coli O139:H28 | 3 | 0.7242 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 4 | 0.7212 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7208 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7188 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7170 |
| N-terminal acetyltransferase A complex subunit NAT1 | P12945 | NAT1_YEAST | Saccharomyces cerevisiae | 2 | 0.7160 |
| 4,4'-diapophytoene synthase | A9JQL9 | CRTM_STAAU | Staphylococcus aureus | 3 | 0.7159 |
| Caspase-6 | P55212 | CASP6_HUMAN | Homo sapiens | 3 | 0.7153 |
| 17beta-hydroxysteroid dehydrogenase | O93874 | O93874_COCLU | Cochliobolus lunatus | 4 | 0.7108 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 2 | 0.7073 |
| Death-associated protein kinase 1 | P53355 | DAPK1_HUMAN | Homo sapiens | 4 | 0.7054 |
| Disks large homolog 1 | Q12959 | DLG1_HUMAN | Homo sapiens | 3 | 0.7024 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7017 |
| Mitogen-activated protein kinase 1 | P28482 | MK01_HUMAN | Homo sapiens | 4 | 0.7010 |