beta-Aflatrem
PubChem CID: 90659015
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| Compound Synonyms | beta-Aflatrem, Aflatrem B, 144446-23-1, 1KBI5186B9, .BETA.-AFLATREM, beta-Aflatrem, (+)-, (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one, UNII-1KBI5186B9, .BETA.-AFLATREM, (+)-, 4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 10-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R,5bS,7aS,13bS,13cr,15aS)-, 4H-3,15A-EPOXY-1-BENZOXEPINO(6',7':6,7)INDENO(1,2-B)INDOL-4-ONE, 10-(1,1-DIMETHYL-2-PROPENYL)-2,3,5B,6,7,7A,8,13,13B,13C,14,15-DODECAHYDRO-5B-HYDROXY-2,2,13B,13C-TETRAMETHYL-, (3.ALPHA.,5B.ALPHA.,7A.BETA.,13B.ALPHA.,13C.BETA.,15A.ALPHA.)-(+)-, 4H-3,15a-Epoxy-1-benzoxepino(6',7':6,7)indeno(1,2-b)indol-4-one, 10-(1,1-dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3alpha,5balpha,7abeta,13balpha,13cbeta,15aalpha)-(+)-, b-Aflatrem, ??-Aflatrem, (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo(21.2.1.01,20.04,19.05,16.06,14.08,13)hexacosa-6(14),8(13),9,11,20-pentaen-22-one, CHEBI:218519, AKOS040762789, Q27252539 |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C32H39NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONMXSHAELZXSPO-SDPXOEJRSA-N |
| Fcsp3 | 0.59375 |
| Logs | -5.176 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.067 |
| Compound Name | beta-Aflatrem |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 501.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 501.288 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 501.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.211335400000001 |
| Inchi | InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1 |
| Smiles | C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC(=C7)C(C)(C)C=C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients