Colletotrichin
PubChem CID: 93332
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| Compound Synonyms | Colletotrichin, 61235-00-5, methyl 5-[[(1S,4aS,5R,6S,8aS)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate, COLLECTOTRICHIN A, methyl 5-{[(1s,4as,5r,6s,8as)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}-6-methoxy-2-methyl-4-oxo-4h-pyran-3-carboxylate, CHEMBL456258, DTXSID10976742, CHEBI:192274, DB-221164, 4H-Pyran-3-carboxylic acid, 5-((decahydro-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)methyl)-6-methoxy-2-methyl-4-oxo-, methyl ester, (1alpha,4aalpha,5alpha,6alpha,8abeta)-, Methyl 5-{[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}-6-methoxy-2-methyl-4-oxo-4H-pyran-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 5-[[(1S,4aS,5R,6S,8aS)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C28H42O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUNGBSYMDFEAMS-KPRONASWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.279 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.015 |
| Compound Name | Colletotrichin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.049506542857145 |
| Inchi | InChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)C(=C(O1)OC)C[C@H]2C(=C)CC[C@H]3[C@]2(CC[C@@H]([C@]3(C)CCC(C)(C)O)O)C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all