2alpha,3beta,23-Trihydroxylup-20(29)-en-28-oic acid
PubChem CID: 70698002
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| Compound Synonyms | 2alpha,3beta,23-trihydroxylup-20(29)-en-28-oic acid, CHEBI:67916, Q27136390, (2alpha,3beta)-2,3,23-trihydroxylup-20(29)-en-28-oic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHOYLWIIJSSSSI-STNOFSRUSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.5 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.834 |
| Compound Name | 2alpha,3beta,23-Trihydroxylup-20(29)-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.804795800000001 |
| Inchi | InChI=1S/C30H48O5/c1-17(2)18-9-12-30(25(34)35)14-13-28(5)19(23(18)30)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19+,20+,21+,22+,23+,24-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients