Maackiapterocarpan A
PubChem CID: 25231270
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| Compound Synonyms | Maackiapterocarpan A, CHEBI:66645, (8aR,14aR)-3,3-dimethyl-1,2,3,8,8a,14a-hexahydro[1,3]dioxolo[5,6][1]benzofuro[3,2-c]pyrano[3,2-f]chromen-5-ol, (1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol, 3-hydroxy-8,9-methylenedioxy-[2',2'-dimethyl-3',4'-dihydropyrano-(5',6' : 1,2)][6aR,11aR]-pterocarpan, (1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo(12.10.0.02,11.03,8.015,23.017,21)tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol, (8aR,14aR)-3,3-dimethyl-1,2,3,8,8a,14a-hexahydro(1,3)dioxolo(5,6)(1)benzofuro(3,2-c)pyrano(3,2-f)chromen-5-ol, 3-Hydroxy-8,9-methylenedioxy-(2',2'-dimethyl-3',4'-dihydropyrano-(5',6': 1,2))(6ar,11ar)-pterocarpan, 3-Hydroxy-8,9-methylenedioxy-[2',2'-dimethyl-3',4'-dihydropyrano-(5',6': 1,2)][6ar,11ar]-pterocarpan, Q27135262 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14R)-6,6-dimethyl-7,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVIZOEGEWDVLRY-FKIZINRSSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.647 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.56 |
| Compound Name | Maackiapterocarpan A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.71457588888889 |
| Inchi | InChI=1S/C21H20O6/c1-21(2)4-3-10-18-17(6-13(22)19(10)27-21)23-8-12-11-5-15-16(25-9-24-15)7-14(11)26-20(12)18/h5-7,12,20,22H,3-4,8-9H2,1-2H3/t12-,20+/m0/s1 |
| Smiles | CC1(CCC2=C(O1)C(=CC3=C2[C@H]4[C@@H](CO3)C5=CC6=C(C=C5O4)OCO6)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients