Cycloartane-3,24,25-triol
PubChem CID: 5270670
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| Compound Synonyms | Cycloartane-3,24,25-triol, (3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol, (24R)-Cycloartanetriol, CHEMBL225922, AKOS027251105, (24R)-Cycloartane-3.-beta,24,25-triol, (3R,6R)-6-[hydroxy(tetramethyl)[?]yl]-2-methyl-heptane-2,3-diol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKRIPHYESIGPJC-LEDYUWLESA-N |
| Fcsp3 | 1.0 |
| Logs | -4.24 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.826 |
| Compound Name | Cycloartane-3,24,25-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.965606600000002 |
| Inchi | InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amoora Rohituka (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Minutiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Halimium Halimifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sideritis Flavovirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all