Fumiquinazoline M
PubChem CID: 139587596
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| Compound Synonyms | Fumiquinazoline M, (1R,3R,4S)-1-[[(4R)-4-[[(3aS,4R)-4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl]-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid, (1R,3R,4S)-1-(((1Z,4R)-4-(((9'r,9'as)-9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro(cyclopropane-1,2'-imidazo(1,2-a)indole)-9'-yl)methyl)-3-hydroxy-6-oxo-1H,4H,6H-pyrazino(2,1-b)quinazolin-1-ylidene)methyl)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylate, (1R,3R,4S)-1-(((4R)-4-(((3aS,4R)-4-hydroxy-1-oxospiro(3,3a-dihydroimidazo(1,2-a)indole-2,1'-cyclopropane)-4-yl)methyl)-3,6-dioxo-4H-pyrazino(2,1-b)quinazolin-1-ylidene)methyl)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid, (1R,3R,4S)-1-{[(1Z,4R)-4-{[(9'r,9'as)-9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl]methyl}-3-hydroxy-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl}-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylate, (1S,3R,4S)-1-((Z)-((4R)-4-(((3aS,4R)-4-hydroxy-1-oxospiro(3,3a-dihydroimidazo(1,2-a)indole-2,1'-cyclopropane)-4-yl)methyl)-3,6-dioxo-4H-pyrazino(2,1-b)quinazolin-1-ylidene)methyl)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid, (1S,3R,4S)-1-[(Z)-[(4R)-4-[[(3aS,4R)-4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl]-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid, CHEBI:221265 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,4S)-1-[[(4R)-4-[[(3aS,4R)-4-hydroxy-1-oxospiro[3,3a-dihydroimidazo[1,2-a]indole-2,1'-cyclopropane]-4-yl]methyl]-3,6-dioxo-4H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl]-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C38H35N5O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPHYQZNMDQIWSH-LCRFBBLKSA-N |
| Fcsp3 | 0.3421052631578947 |
| Logs | -3.002 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.814 |
| Compound Name | Fumiquinazoline M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 705.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 705.243 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 705.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.713565723076924 |
| Inchi | InChI=1S/C38H35N5O9/c1-16-18(3)52-25(27-26(16)17(2)29(44)28(30(27)45)34(48)49)14-22-31-39-21-10-6-4-8-19(21)33(47)42(31)24(32(46)40-22)15-38(51)20-9-5-7-11-23(20)43-35(38)41-37(12-13-37)36(43)50/h4-11,14,16,18,24-25,35,41,44-45,51H,12-13,15H2,1-3H3,(H,40,46)(H,48,49)/t16-,18-,24-,25-,35+,38-/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@@H](C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C=C3C4=NC5=CC=CC=C5C(=O)N4[C@@H](C(=O)N3)C[C@@]6([C@H]7NC8(CC8)C(=O)N7C9=CC=CC=C96)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients