Cleistanthin A
PubChem CID: 44563408
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| Compound Synonyms | Cleistanthin A, CHEBI:3737, Ciba Go. 4350, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 3,4-di-O-methyl-beta-D-xylopyranoside, 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho(2,3-c)furan-4-yl 3,4-di-O-methyl-beta-D-xylopyranoside, SCHEMBL515786, CHEMBL514923, Q27106179 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CC3CCCCC3)C3CCCCC3C(C3CCC4CCCC4C3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | CO[C@H][C@H]OC))CO[C@H][C@@H]6O))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28O11 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCOQWUOWHWHTJP-DZXBDMBVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3928571428571428 |
| Logs | -5.993 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.751 |
| Synonyms | cleistanthin, cleistanthin a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, c1cOCO1, cC(=O)OC, cOC, cO[C@@H](C)OC |
| Compound Name | Cleistanthin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 540.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.897619943589746 |
| Inchi | InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1 |
| Smiles | CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| 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 Cleistanthus Collinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Doronicum Pardalianches (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Melodinus Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all