Angoroside C
PubChem CID: 23757181
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angoroside C, 115909-22-3, UNII-8G0I99W72T, GINSENGMAX, 8G0I99W72T, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-->6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->3)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], BETA.-D-GLUCOPYRANOSIDE, 2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL O-.ALPHA.-L-ARABINOPYRANOSYL-(1-6)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-3))-, 4-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), ((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (2R,3R,4R,5R,6R)-5-Hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)-2-((((2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)methyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, (2R,3R,4R,5R,6R)-5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, Angoroside C (Standard), ANGOROSIDE C [INCI], MEGxp0_000467, ACon1_000575, HY-N0062R, GLXC-13034, HY-N0062, s9407, AKOS037514548, CCG-270469, OA44166, NCGC00168947-01, AC-33990, AS-75316, CS-0007110, BRD-K07160755-001-01-5, Q27270356, (2R,3R,4R,5R,6R)-5-HYDROXY-6-[2-(3-HYDROXY-4-METHOXYPHENYL)ETHOXY]-4-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}-2-({[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}METHYL)OXAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE, BETA.-D-GLUCOPYRANOSIDE, 2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL O-ALPHA-L-ARABINOPYRANOSYL-(1-6)-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1-3))-, 4-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C(CCC2CCCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | COcccccc6O)))CCO[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C(COC2CCCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H48O19 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C(COC2CCCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1 |
| Inchi Key | KLQXMRBGMLHBBQ-DQTDZZOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | angoroside c |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Angoroside C |
| Exact Mass | 784.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 784.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Reference:ISBN:9788172362089