Glyceollin Iii
PubChem CID: 11954193
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| Compound Synonyms | Glyceollin III, 61080-23-7, UNII-629FG6XLLL, 629FG6XLLL, CHEBI:52086, (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol, 6H-Benzofuro(3,2-c)furo(3,2-g)(1)benzopyran-6a,9(11aH)-diol, 1,2-dihydro-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,11aalpha))-, (2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol, 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S,6AS,11AS)-, 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S-(2.ALPHA.,6A.BETA.,11A.BETA.))-, (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo(11.7.0.02,10.04,8.014,19)icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol, (2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-(1)benzofuro(3,2-c)furo(3,2-g)chromene-6a,9(11aH)-diol, SCHEMBL367178, CHEMBL2229450, DTXSID20976571, Q5572524, 6H-Benzofuro(3,2-c)furo(3,2-g)(1)benzopyran-6a,9(11aH)-diol, 1,2-dihydro-2-(1-methylethenyl)-, (2S-(2alpha,6aalpha,11aalpha))-, (2S,6aS,11aS)-2-Isopropenyl-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol, 6H-BENZOFURO(3,2-C)FURO(3,2-G)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 1,2-DIHYDRO-2-(1-METHYLETHENYL)-, (2S-(2ALPHA,6ABETA,11ABETA))- |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6S,13S)-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIYTVBARXCVVHZ-RYGJVYDSSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.127 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.361 |
| Compound Name | Glyceollin Iii |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5895258 |
| Inchi | InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platymiscium Floribundum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all