Pumiloside
PubChem CID: 10346314
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| Compound Synonyms | Pumiloside, 126722-26-7, (1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione, 14H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)-, MEGxp0_001994, ACon1_001104, CHEBI:80683, DTXSID401318337, HY-N11711, AKOS040763317, NCGC00169672-02, FS-10635, CS-0783429, BRD-K15525563-001-01-1, Q27149724, NCGC00169672-02_C26H28N2O9_14H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-11,14(3H)-dione, 4-ethenyl-3-(beta-D-glucopyranosyloxy)-4,4a,5,5a,6,12-hexahydro-, (3S,4R,4aS,5aS)- |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C26H28N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODQBQUXGRYBRTP-FWMZWJSFSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.078 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.377 |
| Compound Name | Pumiloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.179 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.432393000000001 |
| Inchi | InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C6=CC=CC=C6N4 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients