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Cyclombandakamine A6
- Family: Plantae - Ancistrocladaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Naphthylisoquinoline Alkaloid
| Canonical Smiles | COc1ccc2c3c1C(=O)C[C@]1([C@]3(Oc3c2c2C[C@@H](C)N[C@@H](c2c(c3)OC)C)c2cc(c3c(O)cc(c4c3C[C@@H](C)N=C4C)OC)c3c(c2O1)c(OC)cc(c3)C)C |
|---|---|
| InChI | InChI=1S/C48H48N2O8/c1-21-13-27-28(41-29-15-22(2)49-24(4)39(29)36(55-9)18-32(41)51)17-31-46(43(27)35(14-21)54-8)58-47(6)20-33(52)44-34(53-7)12-11-26-42-30-16-23(3)50-25(5)40(30)37(56-10)19-38(42)57-48(31,47)45(26)44/h11-14,17-19,22-23,25,50-51H,15-16,20H2,1-10H3/t22-,23-,25-,47+,48+/m1/s1 |
| InChIKey | KGHGPXKIDMRBEN-ZJKQLYOESA-N |
| Formula | C48H48N2O8 |
| HBA | 10 |
| HBD | 2 |
| MW | 780.92 |
| Rotatable Bonds | 5 |
| TPSA | 117.07 |
| LogP | 8.94 |
| Number Rings | 10 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.38 |
| Exact Mass | 780.34 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ancistrocladus ealaensis | Ancistrocladaceae | Plantae | 714098 |
Showing of synonyms
Cyclombandakamine A6
No compound-protein relationship available.
SMILES: C1CN=Cc(c12)cccc2-c(c3)c(cccc4)c4c(c3C567)OC5CC(=O)c8c6c(ccc8)c9c1c(ccc9O7)CNCC1
Level: 1
Mol. Weight: 780.92 g/mol
SMILES: c1cccc(cc2)c1c(c2C345)OC3CC(=O)c6c4c(ccc6)c7c8c(ccc7O5)CNCC8
Level: 0
Mol. Weight: 780.92 g/mol
SMILES: C1=NCCc(c12)cccc2
Level: 0
Mol. Weight: 780.92 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.5
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 251.520
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 33573.53
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.400
- Plasma Protein Binding
- 78.65
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 9.920
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -783.050
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.600
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.620
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- Toxic
- T. Pyriformis
- -60935414.060
- Rat (Acute)
- 3.230
- Rat (Chronic Oral)
- 2.040
- Fathead Minnow
- 76926.850
- 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
- 6849167.600
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 5.340
- Log(P)
- 7.55
- Log S
- -6.36
- Log(Vapor Pressure)
- -225496.16
- Melting Point
- 293.9
- pKa Acid
- -1589.74
- pKa Basic
- 8.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.8526 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.8039 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.7878 |
| Urokinase-type plasminogen activator | P00749 | UROK_HUMAN | Homo sapiens | 3 | 0.7729 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7500 |
| Glucose-1-phosphate thymidylyltransferase | Q9HU22 | Q9HU22_PSEAE | Pseudomonas aeruginosa | 3 | 0.7257 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7250 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7204 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7021 |