Neohydnocarpin
PubChem CID: 5487008
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| Compound Synonyms | Neohydnocarpin, 71417-57-7, DTXSID10221608, (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one, cis-(-)-5,6-Dihydro-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-7H-benzo(c)xanthen-7-one, 7H-Benzo(c)xanthen-7-one, 5,6-dihydro-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-, cis-(-)-, (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo(c)xanthen-7-one, DTXCID00144099 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CC(C1CCCCC1)C1CCCCC12 |
| Deep Smiles | COcccccc6O))))[C@H]cccO)ccc6-cc[C@H]%10CO)))c=O)cco6)cccc6O)))O))))))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C1CC(C1CCCCC1)C1CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H20O9 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1C(c1ccccc1)C2 |
| Inchi Key | MDUXUIQALBEIGB-QKKBWIMNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | neohydnocarpin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Neohydnocarpin |
| Exact Mass | 464.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-12-7-16(29)17(30)8-13(12)25-22(14(21)9-26)24(32)23-18(31)5-11(27)6-20(23)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@@H](C3=C(C4=CC(=C(C=C24)O)O)OC5=CC(=CC(=C5C3=O)O)O)CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Hydnocarpus Pentandrus (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788172363178; ISBN:9788185042114