Balanitin 4
PubChem CID: 44576180
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| Compound Synonyms | BALANITIN 4, CHEMBL450126, 139404-34-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C(CC4CCCCC4)C3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 73.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C(OC4CCCCO4)C3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H82O22 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | XJOTXMLDNWCDRH-YQTWOTKZSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | balanitin 4 |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | Balanitin 4 |
| Exact Mass | 1046.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1047.2 |
| 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/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22-,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+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1 |
| 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 Balanites Aegyptica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Balanites Roxburghii (Plant) Rel Props:Reference:ISBN:9788172362089