Aloin A
PubChem CID: 12305761
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| Compound Synonyms | aloin, 1415-73-2, Aloin A, Barbaloin, Barbaloin A, CHEBI:2991, Aloinum, DTXSID0045967, 648RW354S9, 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-, CHEMBL2103763, DTXCID8025967, MFCD00151160, 1,8-Dihydroxy-3-hydroxymethyl-10-(6-hydroxymethyl-3,4,5-trihydroxy-2-pyranyl)anthrone, Aloin [BAN], NSC-407305, (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one, (S)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-one, UNII-648RW354S9, Aloin-A, EINECS 215-808-0, NSC 227189, NSC 631263, 5133-19-7, 1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracenone, (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one, (1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol, 8015-61-0, Aloin, from Curacao aloe, ~50%, NSC227189, NSC631263, 10-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone, NSC 758464, 9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-, Aloin (Standard), Barbaloin,(S), NCGC00183867-01, Aloin (Barbaloin), (1S)-1,5-anhydro-1-((9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitol, Aloin, analytical standard, ALOIN A [MI], DSSTox_CID_25967, DSSTox_RID_82951, DSSTox_GSID_48755, SCHEMBL14837254, HY-N0123R, 10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone,(R)-, AFHJQYHRLPMKHU-OSYMLPPYSA-N, HY-N0123, Tox21_111495, Tox21_113216, BDBM50598137, s2375, AKOS022168218, CCG-268870, CS-3707, MA76226, (R)-10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)anthracen-9(10H)-one, 9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (S)-, NCGC00183867-02, NCGC00183867-06, 1ST40341, TS-07631, CAS-1415-73-2, CAS-8015-61-0, NS00066971, H10347, Q413888, Aloin, from Aloe barbadensis Miller leaves, >=97%, BRD-K02074536-001-01-9, Aloin, United States Pharmacopeia (USP) Reference Standard, (10S)-10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE, 10-.BETA.-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone-, 10(S)-, (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-10H-anthracen-9-one, (10S)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE, 215-808-0, 9(10H)-ANTHRACENONE, 10-beta-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-, (S)-, Barbaloin A, (10S)-10-?-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6)[C@@H][C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a., P0DTD1, P10275 |
| Iupac Name | (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O9 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(C2CCCCO2)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFHJQYHRLPMKHU-OSYMLPPYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.289 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.272 |
| Synonyms | aloin, barbaloin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(c)=O, cO |
| Compound Name | Aloin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4564676000000008 |
| Inchi | InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO |
| Nring | 4.0 |
| 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 Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Christianii (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aloe Succotrina (Plant) Rel Props:Reference:ISBN:9788172361266 - 9. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cassia Angustifolia (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172363178 - 12. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Reference:ISBN:9780387706375 - 13. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all