Notoginsenoside R1
PubChem CID: 441934
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| Compound Synonyms | Notoginsenoside R1, 80418-24-2, Sanchinoside R1, O-Acetylseudolaric acid C, notoginsenoside-R1, Sanqi glucoside R1, CHEBI:77149, UNII-Z62692362Z, (20S)-ginsenoside R1, MFCD00210535, Z62692362Z, HSDB 8111, b-D-Glucopyranoside,(3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-b-D-xylopyranosyl-, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside, beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-beta-D-xylopyranosyl-, Notoginsenoside R 1, CHEMBL507115, Sanchinoside R1, Sanqi glucoside R1, NotoginsenosideR1, ss-D-Glucopyranoside, (3ss,6a,12ss)-20-(ss-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-ss-D-xylopyranosyl-, Dammarane, ss-D-glucopyranoside deriv., (3ss,6a,12ss)-20-(ss-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-ss-D-xylopyranosyl-ss-D-glucopyranoside, Notoginsenoside R1, Sanchinoside R1, Sanqi glucoside R1, Notoginsenoside R1 (Standard), HY-N0615R, DTXSID101036451, HY-N0615, s3785, AKOS025311471, CCG-270581, CS-4167, Notoginsenoside R1, >=98% (HPLC), Notoginsenoside R1, analytical standard, ON10463, 1ST40040, AC-34698, BS-17596, C08961, Q27105065, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,6.ALPHA.,12.BETA.)-20-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,12-DIHYDROXYDAMMAR-24-EN-6-YL 2-O-.BETA.-D-XYLOPYRANOSYL-, NOTOGINSENOSIDE R1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG), NOTOGINSENOSIDE R1 (CONSTITUENT OF AMERICAN GINSENG, ASIAN GINSENG, AND TIENCHI GINSENG) [DSC], Sanchinoside R1, (3b,6a,12b)-20-(b-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-b-D-xylopyranosyl-b-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C47H80O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLPWNQMSUYAGQI-OOSPGMBYSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -2.863 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.68 |
| Compound Name | Notoginsenoside R1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 933.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.551661800000006 |
| Inchi | InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all