Spirasine I
PubChem CID: 11953913
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| Compound Synonyms | Spirasine I, 106777-13-3, DTXSID30474614, C08710, (1R,5R,11R,14S,17R,20S,21S)-21-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docos-15-en-19-one, (1R,5R,11R,14S,17R,20S,21S)-21-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo(12.6.2.01,11.05,20.06,10.012,17.017,21)docos-15-en-19-one, CHEBI:9237, DTXCID70425428, Q27108328 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4CC2C2C5CCCC5C5CCCC2(C15)C3C4 |
| Np Classifier Class | Atisane diterpenoids |
| Deep Smiles | O=CC[C@@]C=CC)[C@H]CC6[C@@H][C@@][C@H]%11[C@@]C)CCC6)))COCCN95)))))))[C@]9O)C7 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC23CCC4CC2C2N5CCOC5C5CCCC2(C15)C3C4 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5R,11R,14S,17R,20S,21S)-21-hydroxy-5,15-dimethyl-7-oxa-10-azaheptacyclo[12.6.2.01,11.05,20.06,10.012,17.017,21]docos-15-en-19-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H29NO3 |
| Scaffold Graph Node Bond Level | O=C1CC23C=CC4CC2C2N5CCOC5C5CCCC2(C15)C3C4 |
| Inchi Key | BDYVYNKEWLPLCY-SRCHUMBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | spirasine 1 |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC(C)=O, CC1OCCN1C, CO |
| Compound Name | Spirasine I |
| Exact Mass | 355.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/t13-,14?,16+,17+,18?,19+,20-,21+,22-/m0/s1 |
| Smiles | CC1=C[C@@]23CC(=O)[C@@H]4[C@]5(CCC[C@@]46[C@@]2(C[C@@H]1CC3[C@H]6N7C5OCC7)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Reference:ISBN:9788172363093