7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3,12-trimethyl-5-(3-methyl-2-butenyl)-
PubChem CID: 633176
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| Compound Synonyms | Alkaloid B from Atalantia ceylanica, N-methylataphyllinine, N-Methylatalaphyllinine, 5-Hydroxy-N-methylseverifoline, CHEMBL452222, JLDLLLFQYFAMHX-UHFFFAOYSA-N, 7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3,12-trimethyl-5-(3-methyl-2-butenyl)-, 6,11-Dihydroxy-3,3,12-trimethyl-5-(3-methyl-2-butenyl)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one #, 6,11-dihydroxy-3,3,12-trimethyl-5-(3-methylbut-2-enyl)-3,12-dihydro- 7H-pyrano[2,3-c]acridin-7-one |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,11-dihydroxy-3,3,12-trimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-c]acridin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C24H25NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLDLLLFQYFAMHX-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -2.87 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.844 |
| Compound Name | 7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3,12-trimethyl-5-(3-methyl-2-butenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 391.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.801536779310346 |
| Inchi | InChI=1S/C24H25NO4/c1-13(2)9-10-16-22(28)18-20(15-11-12-24(3,4)29-23(15)16)25(5)19-14(21(18)27)7-6-8-17(19)26/h6-9,11-12,26,28H,10H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3C)C(=CC=C4)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients