Withalongolide H
PubChem CID: 56649370
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| Compound Synonyms | Withalongolide H, CHEBI:69112, 27-O-[alpha-L-rhamnopyranosyl(1->4)]-beta-D-glucopyranosylwithaferin A, (4beta,5beta,6beta,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 27-O-(a-L-Rhamnopyranosyl(1->4))-b-D-glucopyranosylwithaferin a, 27-O-[a-L-Rhamnopyranosyl(1->4)]-b-D-glucopyranosylwithaferin a, 27-O-(alpha-L-Rhamnopyranosyl(1->4))-beta-D-glucopyranosylwithaferin a, 27-O-(alpha-l-rhamnopyranosyl(1-4))-beta-d-glucopyranosylwithaferin A, 27-O-[alpha-l-rhamnopyranosyl(1-4)]-beta-d-glucopyranosylwithaferin A, (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-((1S)-1-((2R)-5-(((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6-hydroxy-2,16-dimethyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, CHEMBL1934460, Q27137453 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-5-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C40H58O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWSCHTSFNFDQSG-IPAGGVPOSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.016 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.046 |
| Compound Name | Withalongolide H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.378 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 778.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.166311800000003 |
| Inchi | InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39-,40+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCC3=C(C[C@@H](OC3=O)[C@@H](C)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@@H]7[C@]8([C@@]6(C(=O)C=C[C@@H]8O)C)O7)C)C)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients