CID 14466529
PubChem CID: 14466529
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| Compound Synonyms | Repin, [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate, 11024-67-2, CHEMBL485807, [(3Ar,4s,6ar,8r,9s,9ar,9br)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl](2S)-2-methyloxirane-2-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC(C)C2CCC3(CC3)C2C2CC(C)C(C)C12)C1CC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)O[C@H][C@H]5[C@H]CC=C)[C@H][C@@H]7[C@]OC3))[C@H]C5)O)))))))OC=O)[C@@]C)OC3 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC(OC(O)C2CO2)C2C(C)C(O)OC2C2C1CCC21CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O7 |
| Scaffold Graph Node Bond Level | C=C1CC(OC(=O)C2CO2)C2C(=C)C(=O)OC2C2C1CCC21CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQZJODBJOBTCPI-BQPPTCRNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.547 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.485 |
| Synonyms | repin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO, C[C@@]1(C(=O)OC)CO1, C[C@]1(C)CO1 |
| Compound Name | CID 14466529 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| 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 |
| Esol | -2.0651436000000007 |
| Inchi | InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18-,19+/m0/s1 |
| Smiles | C[C@]1(CO1)C(=O)O[C@H]2CC(=C)[C@@H]3C[C@@H]([C@@]4([C@@H]3[C@@H]5[C@@H]2C(=C)C(=O)O5)CO4)O |
| Nring | 5.0 |
| 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 Acroptilon Repens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Repens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Repens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
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