Lansioside A
PubChem CID: 21634995
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| Compound Synonyms | LANSIOSIDE A, CHEBI:66545, 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid, 3-((1S,2S,6S)-2-(2-((1S,4aR,6S,8aR)-6-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl)-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)propanoic acid, SCHEMBL7147620, Q27135154, 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(CC3CCCCC3)CCC2C1CCC1CCCCC1 |
| Np Classifier Class | Onocerane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CCC=C)[C@@H]6CC[C@H]C=CC[C@H][C@]6C)CCC=O)O)))))C=C)C)))))C))))))))))C))))))[C@@H][C@H][C@@H]6O))O))NC=O)C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC(OC3CCCCO3)CCC2C1CCC1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H61NO8 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPUBTAIUQYXFDA-RAWPCXBLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.887 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.765 |
| Synonyms | lansioside a |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)NC, CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Lansioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 659.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 659.44 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 659.9 |
| 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 | -6.985411 |
| Inchi | InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)/t25-,26-,27-,28+,29-,30-,32+,33+,34+,35-,37-,38+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)C)(C)CCC(=O)O)C(=C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042114