Terrestrosin K
PubChem CID: 101707500
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| Compound Synonyms | Terrestrosin K, 193605-07-1, HY-N5078, AKOS037515254, DA-58417, CS-0032308 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 383.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCCCC5CC5CCCCC5)CC4)CC3CCC2C2CC3CC(CCCCCC4CCCCC4)CC3C12 |
| Np Classifier Class | Furostane 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]5C=CO5)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))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))O)))))))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(OC4CCC(OC5OCCCC5OC5CCCCO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)CC3C12 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (1R,2S,4S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H82O24 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC(OC4CCC(OC5OCCCC5OC5CCCCO5)CO4)CC3CCC2C2CC3OC(CCCCOC4CCCCO4)=CC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVRRDUXJKROMDX-CXLJPAHDSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -2.574 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.643 |
| Synonyms | terrestrosin k |
| Functional Groups | CC(C)=O, CC1=C(C)OCC1, CO, CO[C@@H](C)OC |
| Compound Name | Terrestrosin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1079.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.6668966000000056 |
| Inchi | InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1 |
| Smiles | CC1=C(O[C@@H]2[C@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]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)O)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O |
| 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 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