Hydroxyphaseolin
PubChem CID: 21155923
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| Compound Synonyms | Hydroxyphaseolin, 6a-Hydroxyphaseolin, 9D4883R3BE, UNII-9D4883R3BE, 34144-10-0, 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-6b,10(12bH)-diol, 3,3-dimethyl-, (6bS-cis)-, PHASEOLIN (FUNGICIDE), HYDROXY-, (2S,11S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaene-2,7-diol, 3H,7H-FURO(3,2-C:5,4-F')BIS(1)BENZOPYRAN-6B,10(12BH)-DIOL, 3,3-DIMETHYL-, (6BS,12BS)-, (2S,11S)-17,17-dimethyl-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(13),5(10),6,8,14(19),15,20-heptaene-2,7-diol, 3H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-6b,10(12bH)-diol, 3,3-dimethyl-, (6bS,12bS)-, Q27272379 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,11S)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPBAKOAUSJMTEN-AZUAARDMSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.946 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.691 |
| Compound Name | Hydroxyphaseolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8554258000000003 |
| Inchi | InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-5-14-17(12)24-18-13-4-3-11(21)9-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@]3(COC5=C4C=CC(=C5)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all