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Michellamine A5
- Family: Plantae - Ancistrocladaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Naphthylisoquinoline Alkaloid
| Canonical Smiles | COc1cc(O)c(c2c1[C@H](C)N[C@@H](C2)C)c1cc(c2cc(c3c(O)cc(c4c3C[C@@H](C)N=C4C)OC)c3c(c2O)c(OC)cc(c3)C)c(c2c1cc(C)cc2OC)O |
|---|---|
| InChI | InChI=1S/C48H50N2O8/c1-21-11-27-29(43-33-15-23(3)49-25(5)41(33)39(57-9)19-35(43)51)17-31(47(53)45(27)37(13-21)55-7)32-18-30(28-12-22(2)14-38(56-8)46(28)48(32)54)44-34-16-24(4)50-26(6)42(34)40(58-10)20-36(44)52/h11-14,17-20,23-25,49,51-54H,15-16H2,1-10H3/t23-,24-,25+/m1/s1 |
| InChIKey | JYNPQTGPLGNBKG-SDHSZQHLSA-N |
| Formula | C48H50N2O8 |
| HBA | 10 |
| HBD | 5 |
| MW | 782.93 |
| Rotatable Bonds | 7 |
| TPSA | 142.23 |
| LogP | 9.82 |
| Number Rings | 8 |
| Number Aromatic Rings | 6 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.31 |
| Exact Mass | 782.36 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ancistrocladus ealaensis | Ancistrocladaceae | Plantae | 714098 |
Showing of synonyms
Michellamine A5
No compound-protein relationship available.
SMILES: C1CN=Cc(c12)cccc2-c3cc(cc(c34)cccc4)-c(cc(c56)cccc6)cc5-c7cccc(c78)CNCC8
Level: 3
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(c12)ccc(c2)-c(cc(c34)cccc4)cc3-c5cccc(c56)CNCC6
Level: 2
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(c12)ccc(c2)-c(cc(c34)cccc4)cc3-c5cccc(c56)C=NCC6
Level: 2
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(c12)cccc2-c3cccc(c34)CNCC4
Level: 1
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(c12)cccc2-c3cccc(c34)C=NCC4
Level: 1
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(c12)ccc(c2)-c(c3)ccc(c34)cccc4
Level: 1
Mol. Weight: 782.93 g/mol
SMILES: C1CNCc(c12)cccc2
Level: 0
Mol. Weight: 782.93 g/mol
SMILES: C1=NCCc(c12)cccc2
Level: 0
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(c12)cccc2
Level: 0
Mol. Weight: 782.93 g/mol
Antileukemia
Antiparasitic
Absorption
- Caco-2 (logPapp)
- -5.75
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 131.900
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 18002.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.410
- Plasma Protein Binding
- 81.41
- 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
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 8.220
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -419.610
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.380
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.470
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -32669181.180
- Rat (Acute)
- 2.300
- Rat (Chronic Oral)
- 3.260
- Fathead Minnow
- 41246.690
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 3669162.600
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 5.850
- Log(P)
- 8.6
- Log S
- -7.45
- Log(Vapor Pressure)
- -120781.55
- Melting Point
- 268.34
- pKa Acid
- -839.6
- pKa Basic
- 9.09
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.9198 |
| Serine/threonine-protein kinase SKY1 | Q03656 | SKY1_YEAST | Saccharomyces cerevisiae | 3 | 0.9178 |
| Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 3 | 0.8762 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.8550 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.8119 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 3 | 0.7535 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 3 | 0.7479 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | Q27552 | Q27552_CRYPV | Cryptosporidium parvum | 3 | 0.7455 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7254 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7214 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 3 | 0.7160 |
| Glucose-1-phosphate thymidylyltransferase | Q9HU22 | Q9HU22_PSEAE | Pseudomonas aeruginosa | 3 | 0.7155 |
| Glutathione S-transferase P | P09211 | GSTP1_HUMAN | Homo sapiens | 2 | 0.7148 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 3 | 0.7144 |
| NAD-capped RNA hydrolase NudC | P32664 | NUDC_ECOLI | Escherichia coli | 3 | 0.7143 |
| Protease | Q5RTL1 | Q5RTL1_9HIV1 | Human immunodeficiency virus 1 | 4 | 0.7101 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 3 | 0.7034 |
| Protein mono-ADP-ribosyltransferase PARP3 | Q9Y6F1 | PARP3_HUMAN | Homo sapiens | 3 | 0.7006 |