lampranthin II
PubChem CID: 11953909
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| Compound Synonyms | Lampranthin II, 32074-65-0, DTXSID10474612, C08552, (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate, (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate, (2S)-1-((2E)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl)oxymethyl)tetrahydropyran-2-yl)oxy-indolin-1-ium-2-carboxylate, (2S)-1-((2E)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-ium-2-carboxylate, 4-((E)-3-(((2R,3S,4S,5R,6S)-6-(((2S)-2-carboxy-1-((2E)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-2,3-dihydroindol-1-ium-5-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxoprop-1-enyl)-2-methoxyphenolate, 4-[(E)-3-[[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-methoxyphenolate, CHEBI:6368, Kaempferol 3-O-b-D-sophoroside, Kaempferol-3-O-b-D-sophoroside, DTXCID50425426, Kaempferol 3-O-I2-D-sophoroside, Kaempferol-3-O-I2-D-sophoroside, Kaempferol 3-O-b-D-glucosyl-(1->2)-b-D-glucoside, Q27107169, Kaempferol 3-O-I2-D-glucosyl-(1->2)-I2-D-glucoside, 3-((2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 285.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(CCC4CCCCC4)CCC3C2)C1 |
| Np Classifier Class | Betalain alkaloids |
| Deep Smiles | COccc/C=C/C=O)OC[C@H]O[C@@H]OcccC[C@H]/[N+]=CC=C/C[C@H]NC=C/6)C=O)O))))C=O)O)))))))/c5cc9O)))))C=O)[O-]))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))ccc6O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Betalains |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(CCN3CCC3CCNCC3)C2)O1 |
| Classyfire Subclass | Betacyanins and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H34N2O16 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)CC[N+]3=CC=C2C=CNCC2)O1 |
| Inchi Key | BRMDRKOAVZEJCS-WPUGSIMNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | lampranthin iis |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)[O-], CO, c/C=C/C(=O)OC, c/[N+](C)=C/C=C1/C=C(C(=O)O)NCC1, cO, cOC, cO[C@@H](C)OC |
| Compound Name | lampranthin II |
| Exact Mass | 726.191 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.191 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 726.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C(=C3)C[C@H]([N+]4=C/C=C/5\C[C@H](NC(=C5)C(=O)O)C(=O)O)C(=O)[O-])O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15137842