(1S,2S,6S,7R,8S,12R,14S,15S,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
PubChem CID: 182115
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| Compound Synonyms | 33204-37-4, CHEMBL4536816, DTXSID40954811, 11-Methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro-2H-[1,3]dioxolo[3,4]phenanthro[10,1-bc]pyran-6,12(4H,5H)-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC3C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]OCO[C@H]5[C@@H][C@H][C@@]9[C@@H]C%13)OC=O)C6))))C)))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3OCOC3C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,7R,8S,12R,14S,15S,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3OCOC3C3C4C(=O)C=CCC4CC(O1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNPWDPZTRHBTJY-FSJNFLCUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.388 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.516 |
| Synonyms | picrasin d |
| Esol Class | Moderately soluble |
| Functional Groups | C1OCCO1, CC(=O)OC, COC(=CC)C(C)=O |
| Compound Name | (1S,2S,6S,7R,8S,12R,14S,15S,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.047151200000001 |
| Inchi | InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11-,12+,13+,15-,17+,18-,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@H]([C@@H]4CC(=O)O3)C)OCO5)C)C)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Picrasma Crenata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all