Sitoindoside Ix
PubChem CID: 189586
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| Compound Synonyms | Sitoindoside IX, 118853-45-5, CHEBI:69119, (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, 27-O-beta-D-glucopyranosylwithaferin A, (4beta,5beta,6beta,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranoside, Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-27-(beta-D-glucopyranosyloxy)-4,22-dihydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)-, (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-((1S)-1-((2R)-4-methyl-6-oxo-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,3-dihydropyran-2-yl)ethyl)-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadec-4-en-3-one, CHEMBL1934467, DTXSID60922794, 27-O-b-D-Glucopyranosylwithaferin a, Q27137460, 4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)CCC1CCC1CCCCC1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC23OC2CC2C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC2C13 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H48O11 |
| Scaffold Graph Node Bond Level | O=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1COC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKCJIGSUKSPCKI-WNXUODGFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.099 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.519 |
| Synonyms | sitoindoside 9, sitoindoside ix |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CO[C@@H](C)OC, C[C@H]1O[C@@]1(C)C |
| Compound Name | Sitoindoside Ix |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 632.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.4254314000000035 |
| Inchi | InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| 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 Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14575818