Ternatin A1
PubChem CID: 16173494
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| Compound Synonyms | Ternatin A1, CHEBI:80436 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 825.0 |
| Hydrogen Bond Donor Count | 27.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)CC1)CCC1CCCC(CC2CCC(CCC(C)CCC3CCCC(CC4CC(CC5CCCC(CCC(C)CCC6CCC(CC7CCCC(CCC(C)CCC8CCC(CC9CCCCC9)CC8)C7)CC6)C5)CC(C5CC6CCCCC6CC5CC5CCCCC5)C4)C3)CC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@H]O[C@@H]Occcccc6))/C=C/C=O)OC[C@H]O[C@@H]Occcccc6O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))))c[o+]cccO)ccc6cc%10O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))O))))))))))))[C@H][C@H][C@@H]6O))O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))))))))[C@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 149.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCC(OC2CCCCO2)CC1)OCC1CCCC(OC2CCC(CCC(O)OCC3CCCC(OC4CC(OC5CCCC(COC(O)CCC6CCC(OC7CCCC(COC(O)CCC8CCC(OC9CCCCO9)CC8)O7)CC6)O5)CC(C5OC6CCCCC6CC5OC5CCCCO5)C4)O3)CC2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy]phenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C96H107O53+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc(OC2CCCCO2)cc1)OCC1CCCC(Oc2ccc(C=CC(=O)OCC3CCCC(Oc4cc(OC5CCCC(COC(=O)C=Cc6ccc(OC7CCCC(COC(=O)C=Cc8ccc(OC9CCCCO9)cc8)O7)cc6)O5)cc(-c5[o+]c6ccccc6cc5OC5CCCCO5)c4)O3)cc2)O1 |
| Inchi Key | VELNJBNYLCFDCI-YQPKVBFISA-O |
| Rotatable Bond Count | 42.0 |
| Synonyms | ternatin a1 |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Ternatin A1 |
| Exact Mass | 2108.57 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 2107.57 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 2108.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC5=CC(=CC(=C5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)/C=C/C9=CC=C(C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)C1=[O+]C2=CC(=CC(=C2C=C1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145