Isocephalotaxine
PubChem CID: 10245167
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| Compound Synonyms | Isocephalotaxine, (6S)-3-methoxy-16,18-dioxa-10-azapentacyclo(11.7.0.02,6.06,10.015,19)icosa-1(20),2,13,15(19)-tetraen-4-ol, (6S)-3-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-ol, CHEMBL517319, 73208-54-5 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-3-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQWZXENVZQJUKV-UWBLVGDVSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.384 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.415 |
| Compound Name | Isocephalotaxine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7161312782608693 |
| Inchi | InChI=1S/C18H21NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8,13,20H,2-6,9-10H2,1H3/t13?,18-/m0/s1 |
| Smiles | COC1=C2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)CC1O)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients