Eriocalyxin B
PubChem CID: 16202215
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| Compound Synonyms | Eriocalyxin B, 84745-95-9, (1S,2S,5R,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione, Eri-B compound, EriocalyxinB, (1S,2S,5R,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadec-13-ene-7,15-dione, NSC 637462, Rabdosianone, Rabdosianone I, CHEMBL2088267, SCHEMBL22526009, DTXSID801317705, BCP23955, HY-N2303, AKOS032948099, DA-52976, MS-25286, CS-0019713 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5R,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTIKCEKESDRWAE-UJVKWQRCSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.913 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.085 |
| Compound Name | Eriocalyxin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6746234000000007 |
| Inchi | InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1 |
| Smiles | CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients