Clivonidine
PubChem CID: 158983
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| Compound Synonyms | Clivonidine, 86667-23-4, (1,3)Dioxolo(6,7)(2)benzopyrano(3,4-g)indol-7(1H)-one,2,3,3a,5a,12b,12c-hexahydro-1-methyl-, (3aR,5aS,12bS,12cR)-, (2S,3R,7R,10S)-4-methyl-11,16,18-trioxa-4-azapentacyclo(11.7.0.02,10.03,7.015,19)icosa-1(20),8,13,15(19)-tetraen-12-one, (2S,3R,7R,10S)-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),8,13,15(19)-tetraen-12-one, DTXSID001007003, 1-Methyl-2,3,3a,5a,12b,12c-hexahydro-10H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-g]indol-7(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids, Morphinan alkaloids |
| Deep Smiles | CNCC[C@H][C@@H]5[C@H][C@H]C=C6))OC=O)cc6ccOCOc5c9 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,7R,10S)-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),8,13,15(19)-tetraen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2C=CC3CCNC3C2c2cc3c(cc21)OCO3 |
| Inchi Key | JURSEYXUEPDEHA-QVBPEQDCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | clivonidine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, c1cOCO1, cC(=O)OC |
| Compound Name | Clivonidine |
| Exact Mass | 299.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 299.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2-3,6-7,9,12,15-16H,4-5,8H2,1H3/t9-,12-,15+,16+/m0/s1 |
| Smiles | CN1CC[C@H]2[C@@H]1[C@H]3[C@H](C=C2)OC(=O)C4=CC5=C(C=C34)OCO5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clivia Miniata (Plant) Rel Props:Reference:ISBN:9788172362133