Delcorine
PubChem CID: 441724
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| Compound Synonyms | Delcorine, 52358-55-1, (1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol, DTXSID50331614, MLS002153941, Prestwick3_000664, BSPBio_000727, BPBio1_000801, HMS2234P24, (1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docosan-21-ol, CHEBI:4380, SCHEMBL4281363, DTXCID00282708, HMS2097E09, NCGC00179459-01, DA-52422, SMR001233282, AB00513880, C08675, SR-01000838875, SR-01000838875-3, Q27106362 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]O)[C@]C5NC%11)CC))))OCO[C@]5[C@@H][C@H]%10C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))))))))))OC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H41NO7 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Inchi Key | XTLROSDJDZHIIK-VIGIWSGCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | delcorine |
| Esol Class | Soluble |
| Functional Groups | C1OCCO1, CN(C)C, CO, COC |
| Compound Name | Delcorine |
| Exact Mass | 479.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 479.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9788172362133