Spiro(azuleno(4,5-b)furan-3(2H),10'-(4H-6a,9)ethanoazuleno(4,5-b)furan)-2,2'(3'H)-dione, 4-(acetyloxy)-3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-tetradecahydro-6,6'-dihydroxy-6,6',9,9'-tetramethyl-3'-methylene-, (3'aS-(3'aalpha,6'alpha,6'aa lpha,9'alpha,9'aalpha,9'bbeta,10'S*(3aS*,4R*,6S*,6aS*,9aS*,9bS*)))-
PubChem CID: 3085251
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| Compound Synonyms | ye ju-Hua, Spiro(azuleno(4,5-b)furan-3(2H),10'-(4H-6a,9)ethanoazuleno(4,5-b)furan)-2,2'(3'H)-dione, 4-(acetyloxy)-3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-tetradecahydro-6,6'-dihydroxy-6,6',9,9'-tetramethyl-3'-methylene-, (3'aS-(3'aalpha,6'alpha,6'aa lpha,9'alpha,9'aalpha,9'bbeta,10'S*(3aS*,4R*,6S*,6aS*,9aS*,9bS*)))-, Handelin, Yejuhualactone, DTXSID40978294, 6,6'-Dihydroxy-6,6',9,9'-tetramethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-hexadecahydro-2H,4'H-spiro[azuleno[4,5-b]furan-3,10'-[6a,9]ethanoazuleno[4,5-b]furan]-5-yl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC34CCC(C23)C2(C4)C(C)CC3C4CCCC4CCCC32)C1C |
| Np Classifier Class | Cycloeudesmane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC[C@@H]CC[C@]7C)O))CC=C5C))))))OC=O)C5CCCC5C)C=C5)))[C@H]OC=O)C=C)C5CC[C@@]%10C)O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC13CCC(C21)C1(C3)C(O)OC2C3CCCC3CCCC21 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2'R,5R,6S,9'S,9bS)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-5-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H40O8 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC13C=CC(C21)C1(C3)C(=O)OC2C3C=CCC3CCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSNIKOZTDZBWKD-XMNJDQQWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.71875 |
| Logs | -3.851 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.091 |
| Synonyms | yejuhua lactone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC=C(C)C, CC=CC, CO |
| Compound Name | Spiro(azuleno(4,5-b)furan-3(2H),10'-(4H-6a,9)ethanoazuleno(4,5-b)furan)-2,2'(3'H)-dione, 4-(acetyloxy)-3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-tetradecahydro-6,6'-dihydroxy-6,6',9,9'-tetramethyl-3'-methylene-, (3'aS-(3'aalpha,6'alpha,6'aa lpha,9'alpha,9'aalpha,9'bbeta,10'S*(3aS*,4R*,6S*,6aS*,9aS*,9bS*)))- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.961516800000003 |
| Inchi | InChI=1S/C32H40O8/c1-15-7-8-19-22(15)24-20(13-21(30(19,6)37)38-17(3)33)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-29(31,5)36)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18?,19?,20?,21-,22?,23+,24+,25?,28?,29-,30+,31?,32?/m1/s1 |
| Smiles | CC1=CCC2C1[C@@H]3C(C[C@H]([C@@]2(C)O)OC(=O)C)C4(CC56C=CC4(C5[C@@H]7C(CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all