[(3S,4aR,6aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 137633779
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| Compound Synonyms | CHEMBL4066827 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C38H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYPAUMSOLXJDCU-UCUBDRLBSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -5.409 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.598 |
| Compound Name | [(3S,4aR,6aR,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.560494013953491 |
| Inchi | InChI=1S/C38H56O5/c1-33(2)29-14-17-38(7)30(12-10-25-26-23-35(4,42)20-18-34(26,3)19-21-37(25,38)6)36(29,5)16-15-31(33)43-32(41)13-9-24-8-11-27(39)28(40)22-24/h8-9,11,13,22,25-26,29-31,39-40,42H,10,12,14-21,23H2,1-7H3/b13-9+/t25-,26+,29+,30-,31+,34-,35+,36+,37-,38-/m1/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients