Carnosifloside I
PubChem CID: 11953915
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| Compound Synonyms | Carnosifloside I, 109985-90-2, DTXSID50474616, C08790, (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(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]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one, (3S,8S,9R,10R,13R,14S,17R)-17-[(E,1R)-1,5-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one, (3S,8S,9R,10R,13R,14S,17R)-17-((E,1R)-1,5-dimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-hex-4-enyl)-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one, (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-((E,2R)-6-methyl-7-((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)oxyhept-5-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one, CHEBI:3425, DTXCID40425430, Q27106071 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(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]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C42H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHOKVOIILRHONR-NOLKYRRZSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -3.805 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.424 |
| Compound Name | Carnosifloside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.568956600000004 |
| Inchi | InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hemsleya Carnosiflora (Plant) Rel Props:Source_db:cmaup_ingredients