Dabinol
PubChem CID: 44593485
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| Compound Synonyms | Dalbinol, dabinol, 41993-79-7, 12Abeta-Hydroxyamorphigenin, (1R,6R,13R)-13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one, (1R,6R,13R)-13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-12-one, 12A-Hydroxyamorphigenin, CHEMBL465761, DTXSID40904836, (2R,12aR)-1,2,6,6a,12,12a-Hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one, AKOS040734914, NS00097478 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6R,13R)-13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYQAATJJIDGOMQ-AYPBNUJASA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.098 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.579 |
| Compound Name | Dabinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8418618129032276 |
| Inchi | InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]3([C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients