(12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one
PubChem CID: 101630513
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC3CC4CC5CCCC5CC4C123 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COC=COC))C=O)CC=C6)C[C@H][C@]5C)Ccc8cOC))ccc6O))OCO5))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CCCC2CCC3CC4CC5OCOC5CC4C123 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC=C2CCC3Cc4cc5c(cc4C123)OCO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHHDUOLOCUZQIE-FEELHUIYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.925 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.128 |
| Synonyms | heteroclitin g |
| Esol Class | Moderately soluble |
| Functional Groups | COC1=C(OC)C(=O)CC(C)=C1, c1cOCO1, cO, cOC |
| Compound Name | (12S,13R)-9-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2(10),3,8,15,17-pentaen-19-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.117350848275863 |
| Inchi | InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)16(26-4)20(24)22(11)14-12(8-21(10,22)2)15(23)18-19(17(14)27-5)29-9-28-18/h7,10,23H,6,8-9H2,1-5H3/t10-,21+,22?/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=O)C23[C@]1(CC4=C3C(=C5C(=C4O)OCO5)OC)C)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all