Anicequol
PubChem CID: 10413810
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| Compound Synonyms | ANICEQUOL, [(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate, ((3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-16-yl) acetate, (1S,2R,5S,7S,9R,10S,11S,13S,14R,15S,17S)-14-((2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl)-5,9,17-trihydroxy-2,15-dimethyl-8-oxotetracyclo(8.7.0.0,.0,)heptadecan-13-yl acetic acid, (1S,2R,5S,7S,9R,10S,11S,13S,14R,15S,17S)-14-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-5,9,17-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadecan-13-yl acetic acid, 163565-48-8, CHEMBL1770668, CHEBI:202719, DTXSID201045471, 440368-05-8, 16-acetoxy-3,7,11-trihydroxyergost-22-en-6-one, Q15410277 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWMKDRSIMLTGDK-TZEVRYHJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.603 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.189 |
| Compound Name | Anicequol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.439689600000002 |
| Inchi | InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,28+,29-,30-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H](C(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:npass_chem_all