[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 21160891
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C))))))/C=C/cccccc6 |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H56O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRLMHPNEDFFBTK-YKVJZDFESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.717948717948718 |
| Logs | -7.841 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.551 |
| Synonyms | β-amyrin cinnamates |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, c/C=C/C(=O)OC |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 556.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.57721768292683 |
| Inchi | InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3/b17-14+/t29-,30-,31+,32-,36+,37-,38+,39+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=CC=C6)C)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Manilkara Hexandra (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients