Caryoptin
PubChem CID: 442010
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| Compound Synonyms | Caryoptin, 50645-63-1, C09070, CHEMBL2269919, DTXSID50331715 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC(C3CCCC4C3CCCC43CC3)CC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)OC[C@@][C@@H]OC=O)C)))C[C@H][C@][C@H]6CC[C@H][C@]%10CO3)))OC=O)C)))))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H36O9 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVORLEZTALRJNW-SHZKAIFQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8076923076923077 |
| Logs | -4.51 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.33 |
| Synonyms | caryoptin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC(C)=O, CO[C@H]1CC=CO1, C[C@]1(C)CO1 |
| Compound Name | Caryoptin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| 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 | -3.9787030000000017 |
| Inchi | InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CC[C@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| 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 Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caryopteris Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788185042114