4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID: 101316963
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCC(C4CC5CCCCC5C4)CC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC/C=C/cccOC))ccc6)CCO))CO5)cccOC))ccc6)CCO))CO5)cccccc6)OC)))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CC(C4CC5CCCCC5O4)CCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H32O9 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3cc(C4Cc5ccccc5O4)ccc3O2)cc1 |
| Inchi Key | PXQVRUJZURVJHF-SNAWJCMRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | herpetotriol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C, cO, cOC |
| Compound Name | 4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Exact Mass | 536.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H32O9/c1-35-24-12-17(6-7-23(24)34)27-22(15-33)20-11-18(13-26(37-3)30(20)38-27)28-21(14-32)19-9-16(5-4-8-31)10-25(36-2)29(19)39-28/h4-7,9-13,21-22,27-28,31-34H,8,14-15H2,1-3H3/b5-4+ |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC4=C(C(=C3)OC)OC(C4CO)C5=CC(=C(C=C5)O)OC)/C=C/CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Herpetospermum Pedunculosum (Plant) Rel Props:Reference:ISBN:9788185042084