1-Hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID: 160180
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| Compound Synonyms | Lucidin primeveroside, 29706-59-0, Lucidinprimeveroside, Lucidin 3-O-beta-primveroside, Lucidin 3-O-primeveroside, 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione, 9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-3-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, 1-Hydroxy-2-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione, CCRIS 4532, lucidin 3-O-primveroside, 1-Hydroxy-2-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyanthracene-9,10-dione, Lucidin primevoroside, Lucidin-primeveroside, Lucidin-3-beta-primeveroside, CHEMBL521217, SCHEMBL23522435, DTXSID40952155, HY-N8022, AKOS040760529, DA-55059, FS-10655, Glucopyranoside, 4-hydroxy-3-(hydroxymethyl)-2-anthraquinonyl 6-O-beta-D- xylopyranosyl-, beta-D-, CS-0138995, NS00094501, E88947, 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-anthracene-9,10-dione, 1-HYDROXY-2-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}ANTHRACENE-9,10-DIONE, 111-833-5, 4-Hydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-pentopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCccO[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))O))))))cccc6O))C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O14 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(OC3CCCC(COC4CCCCO4)O3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVKNRXOMCYTFJF-WFLOGZPDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.905 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.214 |
| Synonyms | lucidin primeveroside, lucidin-3-o-primeveroside, lucidinprimeveroside |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | 1-Hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.868075200000002 |
| Inchi | InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus Nakaharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:ISBN:9788185042114; The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 4. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1370725 - 5. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all