Hippuristanol
PubChem CID: 9981822
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| Compound Synonyms | Hippuristanol, 80442-78-0, Desacetoxyhippurin 1, (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol, DTXSID50433627, ((1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-7,16-dihydroxy-2',2',3',7,9,13-hexamethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,5'-oxolane)-11-yl) acetate, (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,5'-oxolane)-7,11,16-triol, [(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-7,16-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-11-yl] acetate, 45PK2NS4NQ, SCHEMBL1374807, CHEMBL1098427, DTXCID20384455, HPHXKNOXVBFETI-SHCCRYCOSA-N, BDBM50235738, AKOS027323973, Q10861089, Furostan-3,11,20-triol, 22,25-epoxy-24-methyl-, (3alpha,5alpha,11beta,22beta,24S)-, (1'S,2R,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,16'R,18'S)-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0{2,9}.0{4,8}.0{13,18}]icosane]-7',11',16'-triol, (3.ALPHA.,5.ALPHA.,11.BETA.,22.BETA.,24S)-22,25-EPOXY-24-METHYLFUROSTAN-3,11,20-TRIOL |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | P60843, P60842, P38919, Q14240, Q7Z478, O75643 |
| Iupac Name | (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT3820 |
| Xlogp | 4.2 |
| Molecular Formula | C28H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPHXKNOXVBFETI-SHCCRYCOSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.989 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.108 |
| Compound Name | Hippuristanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.341960200000002 |
| Inchi | InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(C)O)OC1(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctostaphylos Uva-Ursi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Macrocarpa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberi (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all