Pratioside A
PubChem CID: 44152530
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| Compound Synonyms | Pratioside A, 150205-55-3, beta-D-Galactopyranoside, (3beta,25R)-17-hydroxyspirost-5-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2(CC2CCCCC2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CCC[C@]C=CCCC6CC[C@]C6C[C@H]C5O)[C@H]C)CO5)CC[C@H]CO6))C))))))))))C))))))))C6))C)))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2(OC2CCCCO2)C2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,9S,13R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H72O19 |
| Scaffold Graph Node Bond Level | C1=C2CC(C3(OC4CCCCO4)OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXYJUHLEFBPRHW-ZKXDQRRYSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.735 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.242 |
| Synonyms | pratioside a |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, CO[C@@H](C)OC, C[C@](C)(OC)O[C@@H](C)OC |
| Compound Name | Pratioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.467 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.467 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 917.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.556722400000005 |
| Inchi | InChI=1S/C45H72O19/c1-19-7-12-43(58-18-19)20(2)44(57)29(63-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,44)4)45(64-40-37(56)34(53)31(50)27(16-47)60-40)38(35(54)32(51)28(17-48)62-45)61-39-36(55)33(52)30(49)26(15-46)59-39/h5,19-20,22-40,46-57H,6-18H2,1-4H3/t19-,20-,22?,23?,24?,25?,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43?,44?,45+/m1/s1 |
| Smiles | C[C@@H]1CCC2([C@H](C3([C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)C)OC1 |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all