Lespecyrtin E5
PubChem CID: 25208432
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| Compound Synonyms | Lespecyrtin E5, (2R,10R)-7,17,17-trimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol, (2R,10R)-7,17,17-trimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol, CHEMBL560771, 1103684-10-1 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,10R)-7,17,17-trimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGKOYAUMAZQEFW-CPJSRVTESA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.164 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.749 |
| Compound Name | Lespecyrtin E5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.197437200000001 |
| Inchi | InChI=1S/C26H28O4/c1-14(2)6-7-17-23(27)15(3)10-18-20-13-28-22-12-21-16(8-9-26(4,5)30-21)11-19(22)25(20)29-24(17)18/h6,8-12,20,25,27H,7,13H2,1-5H3/t20-,25-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]3[C@H]2COC4=C3C=C5C=CC(OC5=C4)(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