Lespecyrtin E3
PubChem CID: 25208431
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| Compound Synonyms | Lespecyrtin E3, (1R,13R)-6,6-dimethyl-10,16-bis(3-methylbut-2-enyl)-7,12,20-trioxapentacyclo(11.8.0.02,11.03,8.014,19)henicosa-2,4,8,10,14(19),15,17-heptaene-9,17-diol, (1R,13R)-6,6-dimethyl-10,16-bis(3-methylbut-2-enyl)-7,12,20-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2,4,8,10,14(19),15,17-heptaene-9,17-diol, CHEMBL563180, 1103684-08-7 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-6,6-dimethyl-10,16-bis(3-methylbut-2-enyl)-7,12,20-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-2,4,8,10,14(19),15,17-heptaene-9,17-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJYSQFRTOQQIHC-CUNXSJBXSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.284 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.286 |
| Compound Name | Lespecyrtin E3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.220015685714287 |
| Inchi | InChI=1S/C30H34O5/c1-16(2)7-9-18-13-21-24(14-23(18)31)33-15-22-25-19-11-12-30(5,6)35-29(19)26(32)20(10-8-17(3)4)28(25)34-27(21)22/h7-8,11-14,22,27,31-32H,9-10,15H2,1-6H3/t22-,27-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C5C(=C34)C=CC(O5)(C)C)O)CC=C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients