Pratioside B
PubChem CID: 44150207
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| Compound Synonyms | Pratioside B, 150175-09-0, beta-D-Galactopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)-17,22-dihydroxyfurost-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 | 418.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(C7(CC8CCCCC8)CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@]O[C@H]CO))[C@@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O))))CCC[C@]C=CCCC6CC[C@]C6C[C@H]C5O)[C@H]C)[C@@]O5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(C5(OC6CCCCO6)OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[(4S,6R,7S,9S,13R)-16-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]-6,8-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H84O25 |
| Scaffold Graph Node Bond Level | C1=C2CC(C3(OC4CCCCO4)OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 |
| Inchi Key | OPJCZSJVAANWJS-OHHAGILHSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | pratioside b |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, C[C@@](C)(O)OC, C[C@](C)(OC)O[C@@H](C)OC |
| Compound Name | Pratioside B |
| Exact Mass | 1096.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1096.53 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1097.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H84O25/c1-20(19-69-44-40(64)36(60)32(56)27(15-52)70-44)7-12-49(67)21(2)50(68)31(75-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,50)4)51(76-46-42(66)38(62)34(58)29(17-54)72-46)43(39(63)35(59)30(18-55)74-51)73-45-41(65)37(61)33(57)28(16-53)71-45/h5,20-21,23-46,52-68H,6-19H2,1-4H3/t20?,21-,23?,24?,25?,26?,27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50?,51+/m1/s1 |
| Smiles | C[C@@H]1[C@](O[C@@H]2C1([C@]3(CCC4C(C3C2)CC=C5[C@@]4(CCC(C5)[C@@]6([C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)(CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
| 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:Reference:ISBN:9788185042145