3-Cyclohexene-1-propanoic acid, 2-(2-((1S,4aR,6S,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-(beta-D-xylopyranosyloxy)-1-naphthalenyl)ethyl)-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)-
PubChem CID: 73816952
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| Compound Synonyms | Lansioside C, 87453-35-8, 3-Cyclohexene-1-propanoic acid, 2-(2-((1S,4aR,6S,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-(beta-D-xylopyranosyloxy)-1-naphthalenyl)ethyl)-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)-, 3-Cyclohexene-1-propanoic acid, 2-[2-[(1S,4aR,6S,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-(beta-D-xylopyranosyloxy)-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)-, CHEBI:189934, DTXSID301098673, 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-(3,4,5-trihydroxyoxan-2-yl)oxy-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-Cyclohexene-1-propanoic acid, 2-[2-[(1S,4aR,6S,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-(I(2)-D-xylopyranosyloxy)-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(CC3CCCCC3)CCC2C1CCC1CCCCC1 |
| Np Classifier Class | Onocerane triterpenoids |
| Deep Smiles | OC=O)CCCC)CCCCC=C)CCCC6C)CCCC6C)C))OCOCCCC6O))O))O)))))))))))))))))C=CCC6C=C)C)))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Organooxygen compounds |
| Description | From Lansium domesticum (langsat). Lansioside C is found in fruits. |
| Scaffold Graph Node Level | CC1CCC2CC(OC3CCCCO3)CCC2C1CCC1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-(3,4,5-trihydroxyoxan-2-yl)oxy-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 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 5.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H56O7 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(OC3CCCCO3)CCC2C1CCC1C=CCCC1 |
| Inchi Key | ILGQYZQREAJTIJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | Lansioside C, 3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate, lansioside c |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C, CO, COC(C)OC |
| Compound Name | 3-Cyclohexene-1-propanoic acid, 2-(2-((1S,4aR,6S,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-(beta-D-xylopyranosyloxy)-1-naphthalenyl)ethyl)-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)- |
| Kingdom | Organic compounds |
| Exact Mass | 588.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38) |
| Smiles | CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(CO4)O)O)O)C)(C)CCC(=O)O)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042114