samaderine C
PubChem CID: 70697767
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| Compound Synonyms | samaderine C, Samaderin C [MI], FBI7IEU05A, Samaderin C, CHEBI:66160, 803-21-4, (1R,2S,5R,5aR,7aS,10S,11S,11aS,11bR,14S)-1,10,11-trihydroxy-8,11a,14-trimethyl-7,7a,10,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,6(1H,5H)-dione, 2H-5a,2,5-(Methanoxymetheno)naphth(1,2-d)oxepin-4,6(1H,5H)-dione, 7,7a,10,11,11a,11b-hexahydro-1,10,11-trihydroxy-8,11a,14-trimethyl-, (1R,2S,5R,5aR,7aS,10S,11S,11aS,11bR,14S)-, Samaderine-C, SAMADERINS C, UNII-FBI7IEU05A, CHEMBL2270646, Q27134685, (1R,4S,5R,8S,9R,10R,11S,12S,13S,16S)-9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,18-dione, 2H-5A,2,5-(METHANOXYMETHENO)NAPHTH(1,2-D)OXEPIN-4,6(1H,5H)-DIONE, 7,7A,10,11,11A,11B-HEXAHYDRO-1,10,11-TRIHYDROXY-8,11A,14-TRIMETHYL-, (1R-(1.ALPHA.,2.ALPHA.,5.ALPHA.,5A.ALPHA.,7A.BETA.,10.BETA.,11.ALPHA.,11A.ALPHA.,11B.BETA.,14S*))-, 2H-5a,2,5-(Methanoxymetheno)naphth(1,2-d)oxepin-4,6(1H,5H)-dione, 7,7a,10,11,11a,11b-hexahydro-1,10,11-trihydroxy-8,11a,14-trimethyl-, (1R-(1alpha,2alpha,5alpha,5aalpha,7abeta,10beta,11alpha,11aalpha,11bbeta,14S*))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3C4CCCCC4CC(C)C34CCC2C14 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H][C@@][C@H]5[C@]CO5))C=O)C[C@@H][C@][C@H]6[C@H]%10O)))C)[C@H]O)[C@H]C=C6C)))O)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC3C4CCCCC4CC(O)C34COC2C14 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,8S,9R,10R,11S,12S,13S,16S)-9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,18-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O7 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C4CCC=CC4CC(=O)C34COC2C14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDGZDUYWUXJXRO-ANPVQLFHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.562 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.219 |
| Synonyms | samaderine c |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | samaderine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| 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 | -1.0345428000000005 |
| Inchi | InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Basella Alba (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all