Cespitulactone B
PubChem CID: 16083142
Connections displayed (default: 10).
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| Compound Synonyms | cespitulactone B, (1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one, (1R,3E,5S,10R)-5-hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo(8.5.2.013,16)heptadeca-3,13(16)-dien-14-one, CHEMBL383410 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3E,5S,10R)-5-hydroxy-1-methoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEIJBVSHZDEKRL-ZEJWHYPOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.257 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.701 |
| Compound Name | Cespitulactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8372954000000004 |
| Inchi | InChI=1S/C21H30O4/c1-13-6-7-15-8-9-17-18(20(15,3)4)21(24-5,25-19(17)23)12-14(2)11-16(22)10-13/h11,15-16,22H,1,6-10,12H2,2-5H3/b14-11+/t15-,16+,21-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@](C1)(OC3=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients