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Spirombandakamine A1
- Family: Plantae - Ancistrocladaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Naphthylisoquinoline Alkaloid
| Canonical Smiles | COc1cc2O[C@@]3(C)Oc4c([C@]53c3c(c2c2c1[C@@H](C)N(C)[C@@H](C2)C)ccc(c3C(=O)C5)OC)cc(c1c4c(OC)cc(c1)C)c1c(O)cc(c2c1C[C@H](C)N([C@@H]2C)C)OC |
|---|---|
| InChI | InChI=1S/C50H54N2O8/c1-23-15-29-30(43-31-17-24(2)51(7)26(4)41(31)38(57-11)20-34(43)53)19-33-48(45(29)37(16-23)56-10)60-49(6)50(33)22-35(54)46-36(55-9)14-13-28(47(46)50)44-32-18-25(3)52(8)27(5)42(32)39(58-12)21-40(44)59-49/h13-16,19-21,24-27,53H,17-18,22H2,1-12H3/t24-,25+,26+,27+,49-,50-/m0/s1 |
| InChIKey | JNPPNPSXLOPIIW-AAFKBUOQSA-N |
| Formula | C50H54N2O8 |
| HBA | 10 |
| HBD | 1 |
| MW | 810.99 |
| Rotatable Bonds | 5 |
| TPSA | 99.16 |
| LogP | 9.47 |
| Number Rings | 10 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 60 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.42 |
| Exact Mass | 810.39 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ancistrocladus liana | Ancistrocladaceae | Plantae | 63071 |
Showing of synonyms
Spirombandakamine A1
No compound-protein relationship available.
SMILES: C123c4c(C(=O)C3)cccc4c5c6c(CNCC6)ccc5OC2Oc7c1cc(c8c7cccc8)-c9cccc(c19)CNCC1
Level: 1
Mol. Weight: 810.99 g/mol
SMILES: C123c4c(C(=O)C3)cccc4c5c6c(CNCC6)ccc5OC2Oc7c1ccc8c7cccc8
Level: 0
Mol. Weight: 810.99 g/mol
SMILES: C1CNCc(c12)cccc2
Level: 0
Mol. Weight: 810.99 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 642.830
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 84722.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.190
- Plasma Protein Binding
- 72.98
- 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
- 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
- 9.770
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -1971.920
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.260
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.550
- 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
- -153766486.250
- Rat (Acute)
- 3.070
- Rat (Chronic Oral)
- 1.630
- Fathead Minnow
- 194104.370
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 17290224.260
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.990
- Log(P)
- 7.04
- Log S
- -6.3
- Log(Vapor Pressure)
- -569307.05
- Melting Point
- 227.16
- pKa Acid
- -4094.33
- pKa Basic
- 0.18
| 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 | 0.9435 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.9250 |
| HTH-type transcriptional regulator QacR | P0A0N4 | QACR_STAAU | Staphylococcus aureus | 3 | 0.9024 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8997 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.8575 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7310 |
| RNA-dependent RNA polymerase | Q6A562 | Q6A562_9VIRU | Thosea asigna virus | 2 | 0.7255 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 3 | 0.7137 |
| Protein RecA | P42443 | RECA_DEIRA | Deinococcus radiodurans | 5 | 0.7131 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.7114 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7079 |