Semiglabrinol
PubChem CID: 11035494
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| Compound Synonyms | Semiglabrinol, (12S,15R,16R)-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-6-one, (12S,15R,16R)-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo(8.6.0.02,7.012,16)hexadeca-1(10),2(7),4,8-tetraen-6-one, CHEBI:188973, LMPK12110015, 51787-33-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CC3CCCC3C12 |
| Np Classifier Class | Flavones |
| Deep Smiles | O[C@@H][C@@H][C@H]OC5C)C)))Occ5coccc=O)c6cc%10)))))cccccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OC3OCCC3C12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12S,15R,16R)-15-hydroxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1OCCC31 |
| Inchi Key | XBKLVCYSINXGAW-RLLQIKCJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | semigalbrinol, semiglabrinol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO[C@H](C)OC, coc |
| Compound Name | Semiglabrinol |
| Exact Mass | 350.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O5/c1-21(2)19(23)17-16-14(25-20(17)26-21)9-8-12-13(22)10-15(24-18(12)16)11-6-4-3-5-7-11/h3-10,17,19-20,23H,1-2H3/t17-,19-,20+/m1/s1 |
| Smiles | CC1([C@@H]([C@@H]2[C@H](O1)OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Apollinea (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536