Caesalmin G
PubChem CID: 10936915
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| Compound Synonyms | CAESALMIN G, (1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo(9.7.1.03,7.08,19.013,18)nonadeca-3(7),5-dien-9-one, (1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-9-one, CHEMBL465832, 374907-47-8 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,8S,11S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSXNSJSUAMXKCX-QQUVXZFBSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.749 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.305 |
| Compound Name | Caesalmin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5722226000000004 |
| Inchi | InChI=1S/C20H26O5/c1-18(2)6-4-14(21)19(3)11-8-12-10(5-7-24-12)15-16(11)13(25-17(15)22)9-20(18,19)23/h5,7,11,13-16,21,23H,4,6,8-9H2,1-3H3/t11-,13-,14-,15+,16-,19-,20+/m0/s1 |
| Smiles | C[C@]12[C@H](CCC([C@@]1(C[C@H]3[C@@H]4[C@@H]2CC5=C([C@H]4C(=O)O3)C=CO5)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients