CID 443682
PubChem CID: 443682
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| Compound Synonyms | Tazettine, Sekisanin, (1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol, 507-79-9, NSC652297, (3S,4aS,6aR,13bS)-3-methoxy-5-methyl-4,4a,5,6-tetrahydro-8H-[1,3]dioxolo[4',5':6,7]isochromeno[3,4-c]indol-6a(3H)-ol, 8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl-, (3S,4aS,6aR,13bS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4CCC5CCCCC54C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CO[C@@H]C=C[C@][C@H]C6)NC)C[C@]5O)OCcc9ccOCOc5c9 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC23C(C1)NCC2OCC1CC2OCOC2CC13 |
| Classyfire Subclass | Tazettine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO5 |
| Scaffold Graph Node Bond Level | C1=CC23c4cc5c(cc4COC2CNC3CC1)OCO5 |
| Inchi Key | YLWAQARRNQVEHD-IEGACIPQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-tazettine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, COC, CO[C@@](C)(C)O, c1cOCO1 |
| Compound Name | CID 443682 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| 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/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1 |
| Smiles | CN1C[C@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O |
| 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 Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729