[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 21637572
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C(C6CCCC6)CCC3C5CCC4C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]O)[C@@H][C@@][C@]5C)[C@@H]CC[C@@H][C@@][C@]6C3)C[C@H]%10O))))CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))C))CC)CCCO5)CO)C)C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H60O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC3C(C6CCCO6)CCC3C5CCC4C2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRLGNHGNKSPOGU-LYRNJPNDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.972972972972973 |
| Logs | -1.179 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.149 |
| Synonyms | beesioside iii |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC, CO[C@H](C)OC |
| Compound Name | [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-14,17-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 680.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.208931200000005 |
| Inchi | InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33?,34-,35-,36-,37+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)C[C@H]2O)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)C7(CCC(O7)C(C)(C)O)C)O |
| Nring | 2.0 |
| 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 Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all