[16-(Dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
PubChem CID: 5318071
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CNCCCC5)COC=O)CC=CC)C))))))CCCC6CC9)))CC=CC6C)CCCC6)NC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46N2O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC34CNCC3CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZIHCSJHMIRZCP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.033 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.271 |
| Synonyms | holarrhetine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC(C)=O |
| Compound Name | [16-(Dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.756333800000002 |
| Inchi | InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3 |
| Smiles | CC(=CCC(=O)OC1CC2C(CC=C3C2(CCC(C3)N(C)C)C)C4C15CN(CC5CC4)C)C |
| Nring | 5.0 |
| 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 Calotropis Gigantea (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Antidysenterica (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all