Karaviloside I
PubChem CID: 44445582
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| Compound Synonyms | karaviloside I, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-((2R,4S)-4-methoxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol, CHEMBL251069, 922192-68-5 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C38H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXVNDLMNNLLGAJ-MZDADNFFSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -5.149 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.809 |
| Compound Name | Karaviloside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 648.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.225716400000001 |
| Inchi | InChI=1S/C38H64O8/c1-21(2)17-23(43-9)18-22(3)24-13-14-38(8)33-27(44-10)19-26-25(36(33,6)15-16-37(24,38)7)11-12-29(35(26,4)5)46-34-32(42)31(41)30(40)28(20-39)45-34/h17,19,22-25,27-34,39-42H,11-16,18,20H2,1-10H3/t22-,23-,24-,25-,27+,28-,29+,30-,31+,32-,33-,34+,36+,37-,38+/m1/s1 |
| Smiles | C[C@H](C[C@@H](C=C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all