Morindin
PubChem CID: 151621
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| Compound Synonyms | Morindin, 60450-21-7, 1,5-dihydroxy-2-methyl-6-[(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, D56N4L816F, MORINDIN [MI], MORINDINE, (-)-, UNII-D56N4L816F, DTXSID60209193, MORINDONE 3-O-.BETA.-PRIMEVEROSIDE, 1,5-DIHYDROXY-2-METHYL-6-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-9,10-ANTHRACENEDIONE, 1,5-Dihydroxy-2-methyl-6-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-9,10-anthracenedione, 9,10-ANTHRACENEDIONE, 1,5-DIHYDROXY-2-METHYL-6-((6-O-.BETA.-D-XYLOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-, 9,10-Anthracenedione, 1,5-dihydroxy-2-methyl-6-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-, 1,5-dihydroxy-2-methyl-6-((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, DTXCID80131684, AKOS040734659, FS-6837, MORINDONE 3-O-BETA-PRIMEVEROSIDE, Q27276109, 1,5-Dihydroxy-2-methyl-6-(((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 |
|---|---|
| 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 | O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))Occcccc6O))C=O)ccC6=O))cO)ccc6))C |
| 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 | 933.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1,5-dihydroxy-2-methyl-6-[(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 | -0.6 |
| 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 | UVLAQGRQOILFBG-UHCLWRNRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.477 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.023 |
| Synonyms | morindin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Morindin |
| 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 | -2.847575200000002 |
| Inchi | InChI=1S/C26H28O14/c1-8-2-3-9-14(16(8)28)17(29)10-4-5-12(20(32)15(10)18(9)30)39-26-24(36)22(34)21(33)13(40-26)7-38-25-23(35)19(31)11(27)6-37-25/h2-5,11,13,19,21-28,31-36H,6-7H2,1H3/t11-,13-,19+,21-,22+,23-,24-,25+,26-/m1/s1 |
| Smiles | CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)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 Artocarpus Integer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:ISBN:9780896038776 - 4. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Reference:ISBN:9788172361266 - 5. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Morus Serrata (Plant) Rel Props:Source_db:npass_chem_all