epi-Tulipinolide diepoxide
PubChem CID: 442311
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| Compound Synonyms | epi-Tulipinolide diepoxide, Epitulipinolide diepoxide, 39815-40-2, [(1S,2R,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate, DTXSID70331792, CHEBI:10553, DTXCID20282886, C09568, Q27108655 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CC3CCC3CC3CCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@]C)O[C@@H]3CC[C@@][C@@H][C@@H][C@@H]%11C=C)C=O)O5)))))O3))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCC1OC1CCC1OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4R,7R,9R,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC1OC1CCC1OC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVJZWGBZQIZLSZ-KLGRDHRDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.104 |
| Synonyms | epitulipinolide diepoxide |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@@H]1C, C[C@H]1O[C@@]1(C)C |
| Compound Name | epi-Tulipinolide diepoxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5256134000000006 |
| Inchi | InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@H](O2)CC[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)C |
| Nring | 4.0 |
| 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 Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all