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1-epi-cyclombandakamine A
- 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[C@H]4C)OC)c3c(c2O1)c(OC)cc(c3)C)C |
|---|---|
| InChI | InChI=1S/C48H50N2O8/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/h11-14,17-19,22-25,49-51H,15-16,20H2,1-10H3/t22-,23-,24+,25-,47+,48+/m1/s1 |
| InChIKey | YIBOSVQNPAMGPL-PKCMVJFKSA-N |
| Formula | C48H50N2O8 |
| HBA | 10 |
| HBD | 3 |
| MW | 782.93 |
| Rotatable Bonds | 5 |
| TPSA | 116.74 |
| LogP | 8.79 |
| Number Rings | 10 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 58 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.4 |
| 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
1-epi-cyclombandakamine A
No compound-protein relationship available.
SMILES: C1CNCc(c12)cccc2-c(c3)c(cccc4)c4c(c3C567)OC5CC(=O)c8c6c(ccc8)c9c1c(ccc9O7)CNCC1
Level: 1
Mol. Weight: 782.93 g/mol
SMILES: c1cccc(cc2)c1c(c2C345)OC3CC(=O)c6c4c(ccc6)c7c8c(ccc7O5)CNCC8
Level: 0
Mol. Weight: 782.93 g/mol
SMILES: C1CNCc(c12)cccc2
Level: 0
Mol. Weight: 782.93 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.59
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- 251.460
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 33574.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.210
- Plasma Protein Binding
- 73.75
- 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
- 9.620
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -783.390
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.440
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.040
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -60935419.720
- Rat (Acute)
- 2.900
- Rat (Chronic Oral)
- 1.690
- Fathead Minnow
- 76924.500
- 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
- 6849256.820
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 5.270
- Log(P)
- 6.56
- Log S
- -6.07
- Log(Vapor Pressure)
- -225489.41
- Melting Point
- 270.18
- pKa Acid
- -1590.67
- pKa Basic
- 9.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.8585 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 3 | 0.8519 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8482 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.8278 |
| HTH-type transcriptional regulator QacR | P0A0N4 | QACR_STAAU | Staphylococcus aureus | 3 | 0.8171 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.8007 |
| HTH-type transcriptional regulator QacR | P0A0N3 | QACR_STAAM | Staphylococcus aureus | 3 | 0.7499 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7466 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 3 | 0.7407 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7361 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7323 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 2 | 0.7303 |
| Glucose-1-phosphate thymidylyltransferase | Q9HU22 | Q9HU22_PSEAE | Pseudomonas aeruginosa | 3 | 0.7270 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7150 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7146 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7121 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7044 |
| Protein S100-A13 | Q99584 | S10AD_HUMAN | Homo sapiens | 3 | 0.7011 |