1-epi-Tatridin B
PubChem CID: 7605278
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| Compound Synonyms | 1-epi-tatridin B, tanachin, CHEBI:74113, 1alpha-hydroxy-1-desoxotamirin, tatridin B, (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one, (3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one, (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one, (3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca(b)furan-2(3H)-one, (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca(b)furan-2(3H)-one, (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca(b)furan-2-one, 60362-95-0, CHEMBL430091, Q27144423, (3aS*,4R*,5E,9S*,11aS*)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNEQPJSDSYNUHP-YWKGGISCSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.339 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.446 |
| Compound Name | 1-epi-Tatridin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9827901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](CC(=C)[C@H](CC1)O)OC(=O)C2=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients