(1R,7S,9R,10S,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
PubChem CID: 102004836
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| Compound Synonyms | 77228-71-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CCC4CCC(CC5CCCCC5)CC4C2CCC1C3 |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCC=O)O))C=O)O))C[C@@]C6)C)[C@@H]CC[C@H]C[C@@]6CC%10))[C@@H]O)C5=C)))))))))))))))[C@@H][C@H][C@@H]6OS=O)=O)O))))OS=O)=O)O))))OC=O)CCC)C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,7S,9R,10S,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H46O18S2 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCC(OC5CCCCO5)CC4C2CCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQFATIOBERWBDY-SRIINCLRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8387096774193549 |
| Logs | 0.095 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.334 |
| Synonyms | carboxyatractyloside |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(=O)OC, CO, COS(=O)(=O)O, CO[C@@H](C)OC |
| Compound Name | (1R,7S,9R,10S,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.213 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.233615000000004 |
| Inchi | InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20?,22+,23-,24+,25-,26+,29+,30+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@@]3([C@@H]4CC[C@H]5C[C@@]4(CCC3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all