Trichilin A
PubChem CID: 5462417
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| Compound Synonyms | Trichilin A, 77182-69-5, C08786, [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate, ((1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo(13.3.3.01,14.02,11.05,10.08,10)henicosan-16-yl) (2R)-2-methylbutanoate, 24-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,12,19-tetrahydroxy-4,8-dimethyl-11-oxo-, cyclic4,19-(2-methyl-1-oxobutyl acetal), (1alpha,2alpha,3alpha,4beta,5alpha,7alpha,12beta,13alpha,14beta,15beta,17alpha)-, CHEBI:9681, DTXSID30998441, 2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C35H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYBKFVIPPCLFDH-KPZLONJUSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -4.096 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.679 |
| Compound Name | Trichilin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 674.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.558571333333335 |
| Inchi | InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26-,27+,28-,30?,31-,32-,33-,34+,35-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OC1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients