Obliquine
PubChem CID: 443685
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| Compound Synonyms | Obliquine, CHEMBL4167757, (1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one, 3S,4aS,11S,10bS-3,4,4a,13,11,5,6-heptahydro-5[2-(4-hydroxyphenyl)ethyl]-3-methoxy-13-methyl-[1,3-dioxolo[4,5-g]indolo[3,3a-c]]-isoquinolin-12-one, rel-(3R,4aR,6aR,13bR)-7-[2-(4-hydroxyphenyl)ethyl]-3-methoxy-5-methyl-3,4,4a,5,7,8-hexahydro[1,3]dioxolo[4,5-g]indolo[3,3a-c]isoquinolin-6(6aH)-one, (1S,13S,16S,18S)-12-(2-(4-hydroxyphenyl)ethyl)-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo(11.7.0.01,16.02,10.04,8)icosa-2,4(8),9,19-tetraen-14-one, 3S,4aS,11S,10bS-3,4,4a,13,11,5,6-heptahydro-5(2-(4-hydroxyphenyl)ethyl)-3-methoxy-13-methyl-(1,3-dioxolo(4,5-g)indolo(3,3a-c))-isoquinolin-12-one, rel-(3R,4aR,6aR,13bR)-7-(2-(4-hydroxyphenyl)ethyl)-3-methoxy-5-methyl-3,4,4a,5,7,8-hexahydro(1,3)dioxolo(4,5-g)indolo(3,3a-c)isoquinolin-6(6aH)-one, C12183, CHEBI:31929, BDBM50278119, Q27114728, (1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2(10),3,8,19-tetraen-14-one, 3,4,4a,5,6,11,13-heptahydro-5-(2-(4-hydroxyphenyl)ethyl)-3-methoxy-13-methyl-(1,3-dioxolo(4,5-g)indolo(3,3a-c)isoquinolin-12-one), 489433-06-9 |
|---|---|
| Topological Polar Surface Area | 71.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C26H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNZZTIOCKJEHEP-XVZHEKKHSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.556 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.465 |
| Compound Name | Obliquine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.54740870909091 |
| Inchi | InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients