11-beta-H,13-dihydrosantamarine
PubChem CID: 482787
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| Compound Synonyms | 11-beta-H,13-dihydrosantamarine, 7715-89-1, 11betaH,13-Dihydrosantamarine, Naphthol(1,2-b)furan-2(3H)-One,3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-3,5a,9-trimethyl-(3S-(3a,3aalpha,5abeta,6-beta,9aalpha,9bbeta), Gallicadiol, (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one, 11beta,13-dihydro-santamarin, CHEMBL270743, DTXSID50998408, 6-Hydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one, (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g]benzofuran-2-one, Naphthol[1,2-b]furan-2(3H)-One,3a,4,5,5a,6,7,9a,9b-octahydro-6-hydroxy-3,5a,9-trimethyl-[3S- (3a,3aalpha,5abeta,6-beta,9aalpha,9bbeta) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H][C@][C@H]6[C@H]OC=O)[C@H][C@@H]5CC9)))C))))))C))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3CCCCC3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3CCC=CC3C2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGIMMEWTLSCNGO-DMLGPZFASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.757 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.992 |
| Synonyms | gallicadiol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | 11-beta-H,13-dihydrosantamarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7150955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10-,11+,12+,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC=C([C@@H]3[C@H]2OC1=O)C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cardamine Impatiens (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Carduacea (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scabiosa Atropurpurea (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Yucca Aloifolia (Plant) Rel Props:Source_db:npass_chem_all