Glabrene
PubChem CID: 480774
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| Compound Synonyms | Glabrene, 60008-03-9, 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol, UNII-C6Y321Q75O, C6Y321Q75O, 2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol, 2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diol, (3,8'-BI-2H-1-BENZOPYRAN)-5',7-DIOL, 2',2'-DIMETHYL-, 2',2'-dimethyl-2h,2'h-3,8'-bichromene-5',7-diol, CHEMBL462722, SCHEMBL12866254, DTXSID90208715, CHEBI:175112, HY-N3943, BDBM50267185, AKOS032949064, DA-60005, CS-0024493, Q27275267, 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-chromen-5-ol, 2',2'-Dimethyl[3,8'-bi-2H-1-benzopyran]-5',7-diol, 9CI, 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-2H-chromen-5-ol, Glabrene, 2',2'-Dimethyl[3,8'-bi-2H-1-benzopyran]-5',7-diol, Glabrene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCCC4CCCCC43)CCC2C1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6)OCC=C6)cccccc6OCC)C)C=C6))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2OCC(C3CCCC4CCCOC43)CC2C1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT741 |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cccc(C3=Cc4ccccc4OC3)c2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGGYSPUAKQMTNP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.575 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.332 |
| Synonyms | 2',2'-Dimethyl-2H,2'H-(3,8')bi(1-benzopyranyl)-7,5'-diol, 2',2'-Dimethyl-2H,2'H-[3,8']bi[1-benzopyranyl]-7,5'-diol, 2',2'-Dimethyl[3,8'-bi-2H-1-benzopyran]-5',7-diol, 9ci, Glabrene, glabrene |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C(c)C, cC=CC, cO, cOC |
| Compound Name | Glabrene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.435832 |
| Inchi | InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3 |
| Smiles | CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(C=C(C=C4)O)OC3)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all