(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(3S,8R,10R,13S,14R,17S)-17-[(2R,3S,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 6918773
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| Compound Synonyms | Phanoside, (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(3S,8R,10R,13S,14R,17S)-17-[(2R,3S,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, 21,23-epoxy-3,20,21-trihydroxydammar-24-ene-3-O-(alpha-D-rhamnopyranosyl-1-2)-(beta-D-glucopyranosyl-1-3)-beta-D-lyxopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C(C6CCCC6)CCC45)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@H]6O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)C))CC[C@@]C6CC[C@@H][C@@]6C)CC[C@@H]5[C@@]O)C[C@@H]O[C@H]5O)))C=CC)C))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C(C6CCOC6)CCC45)C3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(3S,8R,10R,13S,14R,17S)-17-[(2R,3S,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H78O17 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C(C6CCOC6)CCC45)C3)C2OC2CCCCO2)OC1 |
| Inchi Key | QPVFDQPDNPJKSV-WBQLDLOFSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | phanoside |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@H](O)OC |
| Compound Name | (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(3S,8R,10R,13S,14R,17S)-17-[(2R,3S,5R)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 914.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H78O17/c1-21(2)17-23-18-47(57,42(56)60-23)25-11-15-45(7)24(25)9-10-29-44(6)14-13-30(43(4,5)28(44)12-16-46(29,45)8)62-41-38(64-39-35(54)33(52)31(50)22(3)59-39)37(26(49)20-58-41)63-40-36(55)34(53)32(51)27(19-48)61-40/h17,22-42,48-57H,9-16,18-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28?,29?,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,44+,45-,46-,47+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4(C5CC[C@H]6[C@H](CC[C@]6([C@@]5(CCC4C3(C)C)C)C)[C@]7(C[C@@H](O[C@H]7O)C=C(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| 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 Gynostemma Pentaphyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15220351