Glyceollin
PubChem CID: 162807
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| Compound Synonyms | Glyceollin, glyceollin I, (-)-Glyceollin I, 57103-57-8, Glyceollins, Glyceolin, 6461TV6UCH, CHEBI:16470, Y43CLK47RO, (6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol, DTXSID10205726, (2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, 66241-09-6, 2H,6H-Benzofuro(3,2-c)pyrano(2,3-h)(1)benzopyran-6a,9(11aH)-diol, 2,2-dimethyl-, 2H,6H-BENZOFURO(3,2-C)PYRANO(2,3-H)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 2,2-DIMETHYL-, (6AS,11AS)-, 2H,6H-BENZOFURO(3,2-C)PYRANO(2,3-H)(1)BENZOPYRAN-6A,9(11AH)-DIOL, 2,2-DIMETHYL-, (6AS-CIS)-, (-) - glyceollin I, UNII-6461TV6UCH, (2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, (6aS,11aS)-2,2-dimethyl-2H,6H-(1)benzofuro(3,2-c)pyrano(2,3-h)chromene-6a,9(11aH)-diol, 17,17-dimethyl-3,12,18-trioxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol, GLYCEOLLINS [INCI], UNII-Y43CLK47RO, C01701, PHYTOALEXIN GLYCEOLLINS, SCHEMBL364885, CHEMBL1774987, DTXCID40128217, LMPK12070123, NS00126928, Q5572526 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | Occcccc6)O[C@@H][C@@]5O)COcc6cccc6C=CCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIFYYPKWOQSCRI-AZUAARDMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -4.006 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.668 |
| Synonyms | glyceollin, glyceollin i |
| Esol Class | Soluble |
| Functional Groups | CO, cC=CC, cO, cOC |
| Compound Name | Glyceollin |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8554258000000003 |
| Inchi | InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 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 Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16663200 - 3. Outgoing r'ship
FOUND_INto/from Platymiscium Floribundum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all