9H-4,7:20,26-Dimethano-10,14-metheno-20H,26H-tribenzo(e,h,l)(1,4,10,14)tetraoxacycloeicosin-9-one, 6,7-dihydro-1,3,12,13,16,17,18,23,25,27-decahydroxy-6-(3,4,5-trihydroxyphenyl)-, (6R,7R,20R,26R,27R)-
PubChem CID: 85131379
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| Compound Synonyms | 147103-18-2, 9H-4,7:20,26-Dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-9-one, 6,7-dihydro-1,3,12,13,16,17,18,23,25,27-decahydroxy-6-(3,4,5-trihydroxyphenyl)-, (6R,7R,20R,26R,27R)-, Samarangenin A, 9H-4,7:20,26-Dimethano-10,14-metheno-20H,26H-tribenzo(e,h,l)(1,4,10,14)tetraoxacycloeicosin-9-one, 6,7-dihydro-1,3,12,13,16,17,18,23,25,27-decahydroxy-6-(3,4,5-trihydroxyphenyl)-, (6R,7R,20R,26R,27R)-, DTXSID401098383 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 317.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C3CC2C2CCCCC2)C2CC(CC3CCCCC32)C2CCCCC2CC2CCCC1C2 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OcccO)ccc6)OCCC6ccO)cccc6OCCC6)OC=O)cccOcc%20ccO)cc6O))O)))))))cO)cc6)O)))))))))cccO)ccc6)O))O)))))))))O))))))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1OC2CC3CCCC(C4CC(OC5CCCCC54)C4CCCCC4OC4CCCC1C4)C3OC2C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.16,10.113,17.02,7.019,24.027,32]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H28O18 |
| Scaffold Graph Node Bond Level | O=C1OC2Cc3cccc(c3OC2c2ccccc2)C2CC(Oc3ccccc32)c2ccccc2Oc2cccc1c2 |
| Inchi Key | JENRLNPKDHPCHO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | samarangenin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC, cOc |
| Compound Name | 9H-4,7:20,26-Dimethano-10,14-metheno-20H,26H-tribenzo(e,h,l)(1,4,10,14)tetraoxacycloeicosin-9-one, 6,7-dihydro-1,3,12,13,16,17,18,23,25,27-decahydroxy-6-(3,4,5-trihydroxyphenyl)-, (6R,7R,20R,26R,27R)- |
| Kingdom | Organic compounds |
| Exact Mass | 760.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.128 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 760.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2 |
| Smiles | C1C2C(OC3=C1C(=CC(=C3C4C(C(C5=CC(=C(C(=C5OC6=CC(=CC(=C6O)O)C(=O)O2)O)O)O)OC7=CC(=CC(=C47)O)O)O)O)O)C8=CC(=C(C(=C8)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aqueum (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145