Terrestrosin D
PubChem CID: 101995328
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| Compound Synonyms | Terrestrosin D, 179464-23-4, CHEBI:228913, HY-N5074, AKOS037515253, MS-31898, CS-0032295 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 352.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]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[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O |
| Heavy Atom Count | 73.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H80O23 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXUNZKARBRITGN-WDJYAXNWSA-N |
| Fcsp3 | 0.98 |
| Logs | -2.716 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.693 |
| Synonyms | terrestrosin d |
| Functional Groups | CC(C)=O, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | Terrestrosin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1048.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.51 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1049.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.339935400000006 |
| Inchi | InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[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](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| 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 Scleria Terrestris (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Tribulus Alatus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tribulus Cistoides (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tribulus Pentandrus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Tribulus Rajasthanensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all