Geniculatin
PubChem CID: 57408283
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| Compound Synonyms | Geniculatin, CHEMBL2037053 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1C(C2CCCCC2)C(C(C)CCC2CCCC(CC3C(C)C4CCCCC4CC3C3CCCCC3)C2)C1C1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccO)cccc6O))c=O)cco6)cccccc6))O))))))O[C@@H]O[C@H]COC=O)CCcccccc6))O)))))CC4cccccc6))O))))))C=O)OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O))OC)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 90.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1C(C2CCCCC2)C(C(O)OCC2CCCC(OC3C(O)C4CCCCC4OC3C3CCCCC3)O2)C1C1CCCCC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H56O28 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1C(c2ccccc2)C(C(=O)OCC2CCCC(Oc3c(-c4ccccc4)oc4ccccc4c3=O)O2)C1c1ccccc1 |
| Inchi Key | NNBOPQPMWAVYCT-FRVZIGEWSA-N |
| Rotatable Bond Count | 18.0 |
| Synonyms | geniculatin |
| Functional Groups | CO, COC(C)=O, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Geniculatin |
| Exact Mass | 1248.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1248.3 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1249.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H56O28/c1-81-55-31(67)19-33-39(45(55)71)47(73)57(53(85-33)25-7-15-29(65)16-8-25)89-61-51(77)49(75)43(69)35(87-61)21-83-59(79)41-37(23-3-11-27(63)12-4-23)42(38(41)24-5-13-28(64)14-6-24)60(80)84-22-36-44(70)50(76)52(78)62(88-36)90-58-48(74)40-34(20-32(68)56(82-2)46(40)72)86-54(58)26-9-17-30(66)18-10-26/h3-20,35-38,41-44,49-52,61-72,75-78H,21-22H2,1-2H3/t35-,36-,37?,38?,41?,42?,43-,44-,49+,50+,51-,52-,61+,62+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4C(C(C4C5=CC=C(C=C5)O)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)OC7=C(OC8=C(C7=O)C(=C(C(=C8)O)OC)O)C9=CC=C(C=C9)O)O)O)O)C1=CC=C(C=C1)O)O)O)O)C1=CC=C(C=C1)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Heterophylla (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114