CID 161779
PubChem CID: 161779
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| Compound Synonyms | Myricanol, 33606-81-4, (9R)-16,17-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol, (+/-)-Myricanol, (-)-Myricanol, Tricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol, 16,17-dimethoxy-, (9R)-, SCHEMBL433314, CHEMBL2152654, DTXSID10955239, SBGBAZQAEOWGFT-OAHLLOKOSA-N, HY-N3225, AKOS028109460, FS-9765, DA-65733, FM137865, (R)-15,16-Dimethoxy-1,2(1,3)-dibenzenacyclononaphane-14,26,5-triol, (9R)-16,17-dimethoxytricyclo[12.3.1.1(2),?]nonadeca-1(17),2(19),3,5,14(18),15-hexaene-3,9,15-triol, 16,17-Dimethoxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,15-triol, Tricyclo(12.3.1.12,6)nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,15-triol, 16,17-dimethoxy-, (R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC2CCCC(C2)C2CCCC(CCC1)C2 |
| Np Classifier Class | Biaryl type diarylheptanoids |
| Deep Smiles | COcc-cccCC[C@@H]CCCCcc%13)cc%15OC)))O)))))))O))))ccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | C1CCCC2CCCC(C2)C2CCCC(CCC1)C2 |
| Classyfire Subclass | Cyclic diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (9R)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)-c1cccc(c1)CCCCCCC2 |
| Inchi Key | SBGBAZQAEOWGFT-OAHLLOKOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | myricanol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | CID 161779 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1 |
| Smiles | COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
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