Azadirachtin I
PubChem CID: 16722130
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| Compound Synonyms | azadirachtin I, CHEBI:38520, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate, [(1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecan-14-yl] (E)-2-methylbut-2-enoate, ((1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-((1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo(6.3.1.02,6.09,11)dodec-3-en-9-yl)-6,11-dimethyl-3,9-dioxatetracyclo(6.6.1.01,5.011,15)pentadecan-14-yl) (E)-2-methylbut-2-enoate, (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-((1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-4,10a-dimethyldecahydro-1H-naphtho(1,8a-c:4,5-b'c')difuran-8-yl (2E)-2-methylbut-2-enoate, SCHEMBL16053605, C32H42O12, AT40276, Q27117886 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,4S,5R,6S,7S,8R,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecan-14-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C32H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTVGLMFEPSBEIA-GSWRAVRCSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.701 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.884 |
| Compound Name | Azadirachtin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.760291200000003 |
| Inchi | InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)O)C)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients