Cryptophycin
PubChem CID: 6438401
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| Compound Synonyms | Cryptophycin 1, cryptophycin, 124689-65-2, CRYPTOPHYCIN A, XO974V2M5T, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, UNII-XO974V2M5T, CRYPTOPHYCIN-1, CRYPTOPHYCIN-1 [MI], 10-((3-Chloro-4-methoxyphenyl)methyl)-6-methyl-3-(2-methylpropyl)-16-(1-(3-phenyloxiranyl)ethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, CHEMBL441018, SCHEMBL1346966, PSNOPSMXOBPNNV-VVCTWANISA-N, DTXSID901046187, 1,4-Dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, 10-((3-chloro-4-methoxyphenyl)methyl)-6-methyl-3-(2-methylpropyl)-16-(1-(3-phenyloxiranyl)ethyl)-, C16877, Q27293933, .BETA.-ALANINE, N-(3-CHLORO-N-(5-((2-HYDROXY-4-METHYL-1-OXOPENTYL)OXY)-1-OXO-6-(3-PHENYLOXIRANYL)-2-HEPTENYL)-O-METHYL-D-TYROSYL)-2-METHYL-, .XI.-LACTONE, (2R-(2.ALPHA.(1(R*),2E,5S*(S*),6S*),3.BETA.))-, CYCLO((2R)-2-METHYL-.BETA.-ALANYL-(2S)-2-HYDROXY-4-METHYLPENTANOYL-(2E,5S,6S)-5-HYDROXY-6-((2R,3R)-3-PHENYL-2-OXIRANYL)-2-HEPTENOYL-3-CHLORO-O-METHYL-D-TYROSYL), CYCLO((2R)-2-METHYL-.BETA.-ALANYL-(2S)-2-HYDROXY-4-METHYLPENTANOYL-(2E,5S,6S)-5-HYDROXY-6-((2R,3R)-3-PHENYLOXIRANYL)-2-HEPTENOYL-3-CHLORO-O-METHYL-D-TYROSYL) |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., P02550, Q9BUF5 |
| Iupac Name | (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C35H43ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSNOPSMXOBPNNV-VVCTWANISA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -5.705 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.14 |
| Compound Name | Cryptophycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.271 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.271 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 655.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.756709078260871 |
| Inchi | InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all