Trachelogenin
PubChem CID: 452855
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| Compound Synonyms | Trachelogenin, 34209-69-3, (-)-Trachelogenin, UNII-379VHZ3K1I, 2(3H)-Furanone, dihydro-3-hydroxy-3-vanillyl-4-veratryl-, 379VHZ3K1I, 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-, (3S,4S)-, TRACHELOGENIN, (-)-, CHEBI:9647, (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, DTXSID50187799, 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-hydroxy-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S,4S)-, (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one, 2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)DIHYDRO-3-HYDROXY-3-((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3S-CIS)-, (3S,4S)-4-((3,4-dimethoxyphenyl)methyl)-3-hydroxy-3-((4-hydroxy-3-methoxy-phenyl)methyl)tetrahydrofuran-2-one, CHEMBL491178, MEGxp0_001798, SCHEMBL3980011, ACon1_002414, DTXCID60110290, HY-N7934, AKOS030573612, NCGC00169870-01, DA-78567, MS-26437, CS-0138835, BRD-K17107446-001-01-9, Q26359226 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6OC)))))C[C@H]COC=O)[C@]5O)Ccccccc6)OC)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O7 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFVZKLQNMNKWSB-BTYIYWSLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.09 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.86 |
| Synonyms | trachelogenin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Trachelogenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.879922057142858 |
| Inchi | InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22396124 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all