Polacandrin
PubChem CID: 44584607
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| Compound Synonyms | Polacandrin, CHEBI:66768, (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-((2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-1,3,12-triol, (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol, CHEMBL473055, Q27135396 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@H][C@@]C)[C@H]O)C[C@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@H]CC5))[C@]C)CC[C@H]O5)CO)C)C))))))))C))C)))))C)C))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,12-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDMWPLUKUXQVLI-QXTFULOPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -4.271 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.066 |
| Synonyms | polacandrin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC |
| Compound Name | Polacandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 492.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.8688942000000015 |
| Inchi | InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1 |
| Smiles | C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cleome Rutidosperma (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all