Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), [3(R)]-
PubChem CID: 3628
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| Compound Synonyms | Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), [3(R)]-, 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate, Neuro_000075, SCHEMBL93487, CHEMBL175858, DTXSID10860379, HYFHYPWGAURHIV-UHFFFAOYSA-N, BCP28190, Omacetaxine mepesuccinate, CGX-635, LS-15269, 4H-Cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepine,cephalotaxine deriv., Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), Cephalotaxine, 4-methyl-, 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate, O~3~-[2,6-Dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P42858, P51450, P15917, P08684, P25094, O75496, n.a. |
| Iupac Name | 1-O-(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate |
| Prediction Hob | 0.0 |
| Class | Cephalotaxus alkaloids |
| Target Id | NPT1197, NPT109 |
| Xlogp | 0.8 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C29H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYFHYPWGAURHIV-UHFFFAOYSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.65 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.823 |
| Synonyms | Omacetaxine mepesuccinate, Omacetaxine, Ceflatonin, Cephalotaxine, Homoharringtonine (3(R))-isomer, Synribo, Homoharringtonine, 3H-labeled, (3(R))-isomer, 4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioic acid, 4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0,.0,.0,]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-hydroxy-3-(4-hydroxy-4-methylpentyl)butanedioic acid |
| Compound Name | Cephalotaxine, 4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (ester), [3(R)]- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 545.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 545.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 545.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.127345953846157 |
| Inchi | InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 |
| Smiles | CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cephalotaxus alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all