Carumbelloside I
PubChem CID: 196952
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Carumbelloside I, 155740-22-0, Carumbelloside-I, 1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone, 1-((3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)ethanone, DTXSID60935283, 14-Hydroxy-20-oxopregn-5-en-3-yl 6-O-hexopyranosylhexopyranoside, 3-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl-3beta,14beta-dihydroxypregn-5-en-20-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 1-[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H52O13 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCC(COC4CCCCO4)O3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | ONTHLGJMCGABMK-DAVNDCIYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | carumbelloside i |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Carumbelloside I |
| Exact Mass | 656.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 656.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H52O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h4,17-30,34,36-42H,5-14H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)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 Caralluma Umbellata (Plant) Rel Props:Reference:ISBN:9770972795006