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[1-[[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-5-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-enoxy]methyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium

PubChem CID: 101063541

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 656.0
Hydrogen Bond Donor Count 21.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(CCCCCC2CCCC(CC3CCC(CCC(C)CCC4CCCC(CC5CC(CC6CCCC(CCC(C)CCC7CCC(CC8CCCC(CCCCCC9CCCCC9)C8)CC7)C6)CC(C6CC7CCCC(C)C7CC6CC6CCCCC6)C5)C4)CC3)C2)CC1
Np Classifier Class Anthocyanidins
Deep Smiles O=COC[C@H]O[C@@H]Occcccc6O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]C/[O+]=C/C=Ccccccc6))O)))))))O))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))))coc-ccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))c=O)ccc6)O))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O[C@@H]O[C@H]COC=C/C=CC=CC=O)C=C6))))))))O))))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count 127.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CCC(CCCOCC2CCCC(OC3CCC(CCC(O)OCC4CCCC(OC5CC(OC6CCCC(COC(O)CCC7CCC(OC8CCCC(COCCCC9CCCCC9)O8)CC7)O6)CC(C6OC7CCCC(O)C7CC6OC6CCCCO6)C5)O4)CC3)O2)CC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 4140.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name [1-[[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-5-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-enoxy]methyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -2.1
Gsk 4 400 Rule False
Molecular Formula C84H87O43+
Scaffold Graph Node Bond Level O=C1C=CC(=CC=COCC2CCCC(Oc3ccc(C=CC(=O)OCC4CCCC(Oc5cc(OC6CCCC(COC(=O)C=Cc7ccc(OC8CCCC(C[O+]=CC=Cc9ccccc9)O8)cc7)O6)cc(-c6oc7cccc(=O)c-7cc6OC6CCCCO6)c5)O4)cc3)O2)C=C1
Inchi Key SJQFVZSOECCTCU-NXXQKDTJSA-O
Rotatable Bond Count 35.0
Synonyms ternatin d1
Functional Groups CC(=O)O, CO, COC(C)=O, COC(O)=CC=C1C=CC(=O)C=C1, c/C=C/C(=O)OC, c=O, cC=C/C(O)=[O+]/C, cO, cO[C@@H](C)OC, coc
Compound Name [1-[[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-5-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-enoxy]methyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
Exact Mass 1783.46
Formal Charge 1.0
Monoisotopic Mass 1783.46
Hydrogen Bond Acceptor Count 42.0
Molecular Weight 1784.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 4.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C84H86O43/c85-41-13-1-36(2-14-41)9-21-58(91)112-31-52-64(97)69(102)74(107)80(123-52)117-44-17-5-38(6-18-44)11-23-60(93)114-33-54-66(99)71(104)76(109)82(125-54)120-49-25-40(79-51(29-46-47(88)27-43(87)28-48(46)119-79)122-84-78(111)73(106)68(101)56(127-84)35-116-62(95)30-57(89)90)26-50(63(49)96)121-83-77(110)72(105)67(100)55(126-83)34-115-61(94)24-12-39-7-19-45(20-8-39)118-81-75(108)70(103)65(98)53(124-81)32-113-59(92)22-10-37-3-15-42(86)16-4-37/h1-29,52-56,64-78,80-85,87,92,96-111H,30-35H2,(H,89,90)/p+1/b21-9?,23-11+,24-12+,59-22?/t52-,53-,54-,55-,56-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,80-,81-,82-,83-,84-/m1/s1
Smiles C1=CC(=O)C=CC1=CC=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(=[OH+])C=CC9=CC=C(C=C9)O)O)O)O)O)O)O)C1=C(C=C2C(=CC(=CC2=O)O)O1)O[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
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 2.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145
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