Deacetyltanghinin
PubChem CID: 21637810
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| Compound Synonyms | Deacetyltanghinin, 4589-95-1, Desacetyl-tanghinin, CHEBI:66193, 3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one, (3beta-O-alpha-L-thevetosyl)-14beta-hydroxy-7,8-epoxy-5beta-card-20(22)-enolide, (3beta,5beta,7beta)-3-[(6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide, Tanghinin, deacetyl-, (3beta,5beta,7beta)-3-((6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-7,8-epoxycard-20(22)-enolide, 3-((1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-((2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-15-yl)-2H-furan-5-one, 3beta-[(6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-7beta,8-epoxy-14-hydroxy-5beta-card-20(22)-enolide, Q27134729, (3b-O-a-L-Thevetosyl)-14b-hydroxy-7,8-epoxy-5b-card-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C30H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVGNJQMAMYJAIL-FWMNQDIBSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.401 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.965 |
| Compound Name | Deacetyltanghinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7337726000000018 |
| Inchi | InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3/t15-,17-,18-,19+,20+,21-,23-,24-,25+,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Source_db:cmaup_ingredients