Samaderine B
PubChem CID: 11035822
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| Compound Synonyms | Samaderine B, samaderin B, Samaderin B [MI], OCY7Y83SPV, CHEBI:66159, 803-22-5, (1R,2S,5R,5aR,7aS,11S,11aS,11bR,14S)-1,11-dihydroxy-8,11a,14-trimethyl-1,7,7a,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,6,10(5H)-trione, (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione, Samaderine-B, SAMADERINS B, UNII-OCY7Y83SPV, CHEMBL2270647, DTXSID501099215, 158570-40-2, Q27134684, 2H-5A,2,5-(METHANOXYMETHENO)NAPHTH(1,2-D)OXEPIN-4,6,10(5H)-TRIONE, 1,7,7A,11,11A,11B-HEXAHYDRO-1,11-DIHYDROXY-8,11A,14-TRIMETHYL-, (1.ALPHA.,2.ALPHA.,5.ALPHA.,5A.ALPHA.,7A.BETA.,11.ALPHA.,11A.ALPHA.,11B.BETA.,14S*)-, 2H-5A,2,5-(METHANOXYMETHENO)NAPHTH(1,2-D)OXEPIN-4,6,10(5H)-TRIONE, 1,7,7A,11,11A,11B-HEXAHYDRO-1,11-DIHYDROXY-8,11A,14-TRIMETHYL-, (1.ALPHA.,2.ALPHA.,5.ALPHA.,5A.ALPHA.,7A.BETA.,11.ALPHA.,11A.ALPHA.,11B.BETA.,14S*)-(+/-)-, 2H-5a,2,5-(Methanoxymetheno)naphth(1,2-d)oxepin-4,6,10(5H)-trione, 1,7,7a,11,11a,11b-hexahydro-1,11-dihydroxy-8,11a,14-trimethyl-, (1alpha,2alpha,5alpha,5aalpha,7abeta,11alpha,11aalpha,11bbeta,14S*)-, 2H-5a,2,5-(Methanoxymetheno)naphth(1,2-d)oxepin-4,6,10(5H)-trione, 1,7,7a,11,11a,11b-hexahydro-1,11-dihydroxy-8,11a,14-trimethyl-, (1alpha,2alpha,5alpha,5aalpha,7abeta,11alpha,11aalpha,11bbeta,14S*)-(+/-)-, 2H-5a,2,5-(Methanoxymetheno)naphth[1,2-d]oxepin-4,6,10(5H)-trione, 1,7,7a,11,11a,11b-hexahydro-1,11-dihydroxy-8,11a,14-trimethyl-, (1I+/-,2I+/-,5I+/-,5aI+/-,7aI(2),11I+/-,11aI+/-,11bI(2),14S*)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C34CCC5C(CC(C)C53)CC4C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CC=CC)[C@H][C@@][C@@H]6O))C)[C@H][C@@H]O)[C@@H]OC=O)[C@@H][C@@]7C=O)C%11))CO[C@]85C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC(O)C34COC5C(CC3C2C1)OC(O)C54 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC(=O)C34COC5C(CC3C2C1)OC(=O)C54 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVLVYBSPYHCGGU-VQXUUFQGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.074 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.271 |
| Synonyms | samaderine b |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC(C)=O, CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | Samaderine B |
| Prediction Hob Swissadme | 0.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2362436000000012 |
| Inchi | InChI=1S/C19H22O7/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/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 |
| Smiles | CC1=CC(=O)[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 |
| 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 - 4. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all