Euscaphic Acid B
PubChem CID: 49831541
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| Compound Synonyms | EUSCAPHIC ACID B, CHEBI:70676, EUSCAPHate b, (1R,2R,5R,6R,7S,10S,11R,14S,15S,16R,17R,20S)-7,16-dihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo(12.8.1.01,14.02,11.05,10.015,20)tricos-12-ene-20-carboxylic acid, (1R,2R,5R,6R,7S,10S,11R,14S,15S,16R,17R,20S)-7,16-dihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid, CHEMBL1270257, Q27139008 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,5R,6R,7S,10S,11R,14S,15S,16R,17R,20S)-7,16-dihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDPWDXDUMOJUCT-UWQOUJQISA-N |
| Fcsp3 | 0.9 |
| Logs | -3.821 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.456 |
| Compound Name | Euscaphic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.095996600000002 |
| Inchi | InChI=1S/C30H46O5/c1-18-6-12-28(23(33)34)14-15-30-16-29(30,22(28)27(18,5)35)13-8-20-24(2)10-9-21(32)25(3,17-31)19(24)7-11-26(20,30)4/h8,13,18-22,31-32,35H,6-7,9-12,14-17H2,1-5H3,(H,33,34)/t18-,19-,20-,21+,22-,24+,25+,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]34C[C@@]3([C@@H]2[C@]1(C)O)C=C[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients