Subulin
PubChem CID: 42607781
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| Compound Synonyms | Subulin, LMPK12130051 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CC(CC3CCC(CC4CCCCC4)CC3)CCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | OCCOCOcccOC))ccc6)OC=CcccO)ccc6)O))O))))))C5=O))))))))))CCC6OCOCC)CCC6O))O))O)))))))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CC(OC3CCC(OC4CCCCO4)CO3)CCC21 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O16 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2cc(OC3CCC(OC4CCCCO4)CO3)ccc21 |
| Inchi Key | VNQWBHCOIDFEBH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | subulin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cC=C1OccC1=O, cO, cOC, cOC(C)OC |
| Compound Name | Subulin |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=CC4=C(C(=C3)OC)C(=O)C(=CC5=CC(=C(C(=C5)O)O)O)O4)CO)O)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 Amomum Subulatum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172362140; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Heterophragma Quadriloculare (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114