Bgufcqcrkifyqv-iftjikkjsa-
PubChem CID: 21636047
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| Compound Synonyms | BGUFCQCRKIFYQV-IFTJIKKJSA-, InChI=1/C20H24O7/c1-18-8-12(10-5-6-25-9-10)26-16(22)11(18)7-15-19(2)13(18)3-4-14(21)20(19,24)17(23)27-15/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12-,13-,14-,15-,18+,19-,20-/m0/s1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC1CC(C)C3CCCC2C13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=CO[C@@H]C[C@@][C@H]6C[C@@H]OC=O)[C@@][C@]5[C@H]9CC[C@@H]6O)))))C))O)))))))C)))ccocc5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC1OC(O)C3CCCC2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,7R,9S,12S,13S,16S)-4-(furan-3-yl)-12,13-dihydroxy-2,16-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3CCCC2C13 |
| Inchi Key | BGUFCQCRKIFYQV-IFTJIKKJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | borapetol a |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, coc |
| Compound Name | Bgufcqcrkifyqv-iftjikkjsa- |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-18-8-12(10-5-6-25-9-10)26-16(22)11(18)7-15-19(2)13(18)3-4-14(21)20(19,24)17(23)27-15/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12-,13-,14-,15-,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1C[C@H]3[C@@]4([C@H]2CC[C@@H]([C@@]4(C(=O)O3)O)O)C)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Reference:ISBN:9788185042138