Clerodendrin C
PubChem CID: 76316104
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| Compound Synonyms | CLERODENDRIN C, ((1R,2S,3R,4aR,5S,6R,8S,8aR)-5-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro(3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane)-2-yl) 2-acetyloxy-2-methylpropanoate, [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylpropanoate, CHEMBL2272664 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| 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]6C[C@H][C@@H][C@]%10CO3)))OC=O)COC=O)C)))C)C)))))O))))C)[C@H]O[C@H][C@@H]C5)C=CO5))))))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC(C2CC3CCOC3O2)C2CCCC3(CO3)C2C1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O12 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C3CCCC4C3CCCC43CO3)OC2O1 |
| Inchi Key | ROLHZNATRGMXKR-LUYCMFIRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | clerodendrin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)CO1 |
| Compound Name | Clerodendrin C |
| Exact Mass | 594.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 594.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H42O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-9,15,19-25,34H,10-14H2,1-7H3/t15-,19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/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)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)(C)OC(=O)C)O)COC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145