trans-Dihydronarciclasine
PubChem CID: 101204
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| Compound Synonyms | trans-Dihydronarciclasine, 40042-05-5, (2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, NSC381837, CHEMBL464432, SCHEMBL14732745, NSC 381837, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-2,3,4,7-tetrahydroxy-, (2S-(2alpha,3beta,4beta,4abeta, 11balpha))-, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR,11bR)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | O[C@H]C[C@H][C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C2CC3OCOC3CC12 |
| Classyfire Subclass | Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H15NO7 |
| Scaffold Graph Node Bond Level | O=C1NC2CCCCC2c2cc3c(cc21)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBTGHBALOCEVOR-PUZXQUAOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.109 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.008 |
| Synonyms | trans-dihydronarciclasine |
| Esol Class | Very soluble |
| Functional Groups | CO, c1cOCO1, cC(=O)NC, cO |
| Compound Name | trans-Dihydronarciclasine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.085 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 309.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6506169818181824 |
| Inchi | InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6+,9-,10-,12+/m1/s1 |
| Smiles | C1[C@H]2[C@H]([C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all