Porsapogenin 6
PubChem CID: 21604180
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| Compound Synonyms | porsapogenin 6, (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-((2R,3R,4S,5S,6R)-6-(((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo(19.2.1.01,18.04,17.05,14.08,13)tetracos-16-en-23-one, (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one, CHEMBL502505 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)CC6CCC5C4CCC13C2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))CO[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@][C@H]6CCC)C)[C@H]C6)OC7=O))))))))O))))))))C)))))C |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCC3C4CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC13C2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H74O17 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4=CCC5C6CCC(OC7CCCC(COC8OCCCC8OC8CCCCO8)O7)CC6CCC5C4CCC13C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWWQCRWKPLOXBO-ORCREAPCSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.807 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.256 |
| Synonyms | julibroside a2 |
| Functional Groups | CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Porsapogenin 6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 911.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.6567704000000045 |
| Inchi | InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@]78[C@H]6CC([C@H](C7)OC8=O)(C)C)O)C)C)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients