Mangicrocin
PubChem CID: 131751516
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| Compound Synonyms | Mangicrocin, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-[2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoate, (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-(2-(3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl)acetyl)oxyhexadeca-2,4,6,8,10,12,14-heptaenoate, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (8E,10E,12Z,14E)-2,6,11-trimethyl-15-((2-(3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl)acetyl)oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid, CHEBI:168926, (15Z)-8-beta-D-glucopyranosyloxy-xanthone-8'-beta-D-glucopyranosyloxy-8,8'-diapocarotene-8,8'-dioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCCC(C)CC1CCCC(C2CCC3CC4CCCCC4C(C)C3C2)C1)CC1CCCCC1 |
| Np Classifier Class | Phytane diterpenoids |
| Deep Smiles | OCCOCOC=O)/C=CC=CC=CC=CC=CC=C/C=C/OC=O)CCOCCCC6O))O))O))ccO)cccc6O))c=O)cco6)cccc6)O))O)))))))))))))))))C)))))/C))))))C)))))/C))))CCC6O))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of saffron. Mangicrocin is found in saffron and herbs and spices. |
| Scaffold Graph Node Level | OC(CC1CCCC(C2CCC3OC4CCCCC4C(O)C3C2)O1)OCCCCCCCCCCCCCCC(O)OC1CCCCO1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-[2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H50O19 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=COC(=O)CC1CCCC(c2ccc3oc4ccccc4c(=O)c3c2)O1)OC1CCCCO1 |
| Inchi Key | AGKNAOPKRCPHOJ-DFVWWCASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid, mangicrocin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)OC(=O)/C(C)=CC=CC(C)=CC=CC=C(C)C=C/C=C(C)OC(C)=O, c=O, cO, coc |
| Compound Name | Mangicrocin |
| Kingdom | Organic compounds |
| Exact Mass | 894.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 894.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C/C=C(\C)/OC(=O)CC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC4=CC(=C(C=C4C3=O)O)O)O)O)O)O)/C=C/C=C(/C)\C(=O)OC5C(C(C(C(O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all