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5,14-dimethylbudmunchiamine L1
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Spermine Alkaloid
| Canonical Smiles | CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O |
|---|---|
| InChI | InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3 |
| InChIKey | ULGZDMOVFRHVEP-UHFFFAOYSA-N |
| Formula | C37H67NO13 |
| HBA | 14 |
| HBD | 5 |
| MW | 733.94 |
| Rotatable Bonds | 7 |
| TPSA | 193.91 |
| LogP | 1.79 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 733.46 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Albizia schimperiana | Leguminosae/Fabaceae | Plantae | 210371 |
Showing of synonyms
5,14-dimethylbudmunchiamine L1
ERYTHROMYCIN A DIHYDRATE
Erythro
Eritrocina
Adecane-2,10-dione (non-preferred name)
959119-26-7
IndermRetcin
Erythromycin D3
6-{[4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy]-3,5,7,9,11,13-hexamethyloxacyclotetr
Erythromycin, sodium salt
CHEMBL1671887
Component of Drixin (Salt/Mix)
SCHEMBL15263177
BDBM86313
Component of T-stat (Salt/Mix)
DTXSID90859206
Erythromycin sodium lauryl sulfate
ULGZDMOVFRHVEP-UHFFFAOYSA-N
BBL028236
NSC_12560
STK249736
AKOS005423023
CAS_114-07-8
FE176617
SY070227
DB-041196
NS00076487
Component of Benzedrex nasal spray (Salt/Mix)
(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]oxacyclotetradecane-2,10-dione
[3R-(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)]-4-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]oxacyclotetradecane-2,10-dione
6-(4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6 dimethyl-oxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-1 oxacyclotetradecane-2,10-dione
6-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Oxacyclotetradecane-2, 4-[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]-, [2R-(2R*,3S*,4S*,5R*,6R*,8R*,10R*,11R*,12S*,13S*)]-
Oxacyclotetradecane-2,10-dione, 4-[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]-, [3R-(3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)]-
Pentadecanoic acid, 3-[(2,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-6,11,12,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-5-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]-, .mu.-lactone, [2R-(2R*,3S*,4S*,5R*,6R*,8R*,10R*,11R*,12S*,13S*)]-
Pentadecanoic acid,6-dideoxy-3-C-methyl-3-O-methyl-.alpha.-L-ribo-hexopyranosyl)oxy]-6,11,12,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxo-5-[[3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyranosyl]oxy]-, .mu.-lactone, [2R-(2R*,3S*,4S*,5R*,6R*,8R*,10R*,11R*,12S*,13S*)]-
WLN: T-14-VO GVTJ C2 DQ D1 EQ F1 H1 JQ J1 L1 N1 KO-BT6OTJ CQ DN1 & 1 F1 & MO-FT6OTJ B1 CQ DO1 D1
No compound-protein relationship available.
SMILES: C1CCCOC(=O)CC(OC2CCCCO2)CC(CCCC1=O)OC3CCCCO3
Level: 2
Mol. Weight: 733.94 g/mol
SMILES: O=C1CCCCCC(OC2CCCCO2)CC(=O)OCCCC1
Level: 1
Mol. Weight: 733.94 g/mol
SMILES: O1CCCCC1OC(CCCC2=O)CCCC(=O)OCCCC2
Level: 1
Mol. Weight: 733.94 g/mol
SMILES: O=C1CCCCCCCC(=O)OCCCC1
Level: 0
Mol. Weight: 733.94 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 733.94 g/mol
Antimalarial
Antimicrobial
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.71
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 82.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.79
- Plasma Protein Binding
- 0.89
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.32
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.07
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.28
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 8.21
- Micronucleos
- Toxic
- NR-AhR
- Safe
- 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
- Safe
- T. Pyriformis
- -153661.51
- Rat (Acute)
- 2.57
- Rat (Chronic Oral)
- 2.51
- Fathead Minnow
- 207.1
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 13506.24
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 1.57
- Log(P)
- 2.59
- Log S
- -2.12
- Log(Vapor Pressure)
- -431.81
- Melting Point
- 163.2
- pKa Acid
- 4.76
- pKa Basic
- 5.66