1Beta-Hydroxycryptotanshinone
PubChem CID: 10245003
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| Compound Synonyms | 1beta-hydroxycryptotanshinone, (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho(1,2-g)(1)benzofuran-10,11-dione, (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione, 1b-Hydroxycryptotanshinone, CHEMBL485279 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEWNOYPIMWDSBC-JOYOIKCWSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.047 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.967 |
| Compound Name | 1Beta-Hydroxycryptotanshinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.43130647826087 |
| Inchi | InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3/t9-,12+/m0/s1 |
| Smiles | C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3[C@@H](CCC4(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perovskia Abrotanoides (Plant) Rel Props:Source_db:npass_chem_all