N-((6'-p-coumaroyl)glucopyranosyl)aristolactam
PubChem CID: 6439485
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| Compound Synonyms | N-(Cglu)A, 145613-84-9, N-((6'-p-Coumaroyl)glucopyranosyl)aristolactam, Aristolactam-N-(6'-trans-p-coumaroyl)-beta-D-glucopyranoside, N-((6'-trans-p-Coumaroyl)-beta-D-glucopyranosyl)aristolactam, Aristolactam, N-((6'-p-coumaroyl)glucopyranosyl), Benzo(f)-1,3-benzodioxolo(6,5,4-cd)indol-5(6H)-one, 6-(6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)-8-methoxy-, (E)-, CHEMBL443426, N-((6/'-p-coumaroyl)glucopyranosyl)aristolactam, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(14-methoxy-9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-10-yl)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(14-methoxy-9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-10-yl)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C32H27NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POLMXRJPIMTBPO-DSPNEAMJSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.194 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.031 |
| Compound Name | N-((6'-p-coumaroyl)glucopyranosyl)aristolactam |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 601.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 601.158 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 601.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.28366043636364 |
| Inchi | InChI=1S/C32H27NO11/c1-40-21-4-2-3-17-18(21)11-20-25-19(12-22-30(26(17)25)43-14-42-22)31(39)33(20)32-29(38)28(37)27(36)23(44-32)13-41-24(35)10-7-15-5-8-16(34)9-6-15/h2-12,23,27-29,32,34,36-38H,13-14H2,1H3/b10-7+/t23-,27-,28+,29-,32-/m1/s1 |
| Smiles | COC1=CC=CC2=C3C4=C(C=C21)N(C(=O)C4=CC5=C3OCO5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients