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Spirombandakamine A2
- Family: Plantae - Ancistrocladaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Naphthylisoquinoline Alkaloid
| Canonical Smiles | COc1ccc2c3c1C(=O)C[C@@]13c3cc(c4c(O)cc(c5c4C[C@H](C)N([C@@H]5C)C)OC)c4c(c3O[C@]1(C)Oc1c2c2C[C@@H](C)N[C@@H](c2c(c1)OC)C)c(OC)cc(c4)C |
|---|---|
| InChI | InChI=1S/C49H52N2O8/c1-22-14-28-29(42-31-17-24(3)51(7)26(5)41(31)37(56-10)19-33(42)52)18-32-47(44(28)36(15-22)55-9)59-48(6)49(32)21-34(53)45-35(54-8)13-12-27(46(45)49)43-30-16-23(2)50-25(4)40(30)38(57-11)20-39(43)58-48/h12-15,18-20,23-26,50,52H,16-17,21H2,1-11H3/t23-,24+,25-,26-,48+,49+/m1/s1 |
| InChIKey | BGTBFZPAUOOXEH-QBODTSNLSA-N |
| Formula | C49H52N2O8 |
| HBA | 10 |
| HBD | 2 |
| MW | 796.96 |
| Rotatable Bonds | 5 |
| TPSA | 107.95 |
| LogP | 9.13 |
| Number Rings | 10 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 59 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.41 |
| Exact Mass | 796.37 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ancistrocladus liana | Ancistrocladaceae | Plantae | 63071 |
Showing of synonyms
Spirombandakamine A2
No compound-protein relationship available.
SMILES: C123c4c(C(=O)C3)cccc4c5c6c(CNCC6)ccc5OC2Oc7c1cc(c8c7cccc8)-c9cccc(c19)CNCC1
Level: 1
Mol. Weight: 796.96 g/mol
SMILES: C123c4c(C(=O)C3)cccc4c5c6c(CNCC6)ccc5OC2Oc7c1ccc8c7cccc8
Level: 0
Mol. Weight: 796.96 g/mol
SMILES: C1CNCc(c12)cccc2
Level: 0
Mol. Weight: 796.96 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 411.900
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 54545.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.250
- Plasma Protein Binding
- 74.72
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-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
- 9.690
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -1270.560
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.360
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.920
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -98996217.970
- Rat (Acute)
- 3.010
- Rat (Chronic Oral)
- 1.620
- Fathead Minnow
- 124968.490
- 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
- 11130090.620
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.840
- Log(P)
- 6.92
- Log S
- -6.17
- Log(Vapor Pressure)
- -366456.55
- Melting Point
- 245.81
- pKa Acid
- -2616.64
- pKa Basic
- 9.04
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional regulator QacR | P0A0N4 | QACR_STAAU | Staphylococcus aureus | 3 | 0.9114 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9113 |
| Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 3 | 0.8788 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8621 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.8527 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7722 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.7409 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7348 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7262 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7194 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7189 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.7097 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7003 |