[(2Z,4E)-2-[(3S,4R,5S,6R,7E,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate
PubChem CID: 101615675
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2(CCCC2)C1 |
| Deep Smiles | OCCC[C@@H]/C=C/C=O))C))/CC[C@][C@@]6CC[C@H][C@H]5O))/C=C/C=C/C=C)CCC=CC)C)))))))))/COC=O)C)))))))))C)O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2(CCCC2)C1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2Z,4E)-2-[(3S,4R,5S,6R,7E,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O6 |
| Scaffold Graph Node Bond Level | C=C1CCCC2(CCCC2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCXCPWDHJKSSOL-XMQLYFRUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.625 |
| Logs | -4.421 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.247 |
| Synonyms | 28-acetoxy-14, 15-dihydro-26-hydroxy-19-methylidene-spiroirida-15,17-dienal (belamcandal), belamcandal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C(/C)C=O, C=C(C)/C=C/C=C(C)C, CC=C(C)C, CO, COC(C)=O |
| Compound Name | [(2Z,4E)-2-[(3S,4R,5S,6R,7E,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.296726000000001 |
| Inchi | InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13+,27-24+/t28-,29+,30+,31-,32-/m0/s1 |
| Smiles | CC(=CCCC(=C)/C=C/C=C(\COC(=O)C)/[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(\C)/C=O)/CC[C@]2(C)O)CCCO)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all