Crocetin Monogentibiosyl Ester

PubChem CID: 44575352

Connections displayed (default: 10).

Loading graph...

ℹ️ Click here to know more about the properties

Compound Synonyms	Crocetin monogentibiosyl ester, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid, CHEMBL500492
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	C1CCC(CCC2CCCCC2)CC1
Np Classifier Class	Miscellaneous apocarotenoids
Deep Smiles	OC[C@H]O[C@@H]OC[C@H]O[C@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O))C)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	46.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC(COC2CCCCO2)OC1
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1250.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Uniprot Id	P12527
Iupac Name	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.5
Gsk 4 400 Rule	False
Molecular Formula	C32H44O14
Scaffold Graph Node Bond Level	C1CCC(COC2CCCCO2)OC1
Prediction Swissadme	0.0
Inchi Key	VULLCGFNYWDRHL-CCHFYQIXSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.5
Logs	-2.733
Rotatable Bond Count	14.0
Logd	-1.7
Synonyms	crocetin monogentibiosyl ester
Esol Class	Poorly soluble
Functional Groups	CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@H](C)OC, CO, CO[C@@H](C)OC
Compound Name	Crocetin Monogentibiosyl Ester
Prediction Hob Swissadme	0.0
Exact Mass	652.273
Formal Charge	0.0
Monoisotopic Mass	652.273
Hydrogen Bond Acceptor Count	14.0
Molecular Weight	652.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	7.0
Lipinski Rule Of 5	False
Esol	-3.882478000000002
Inchi	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1
Smiles	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O
Nring	2.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	7.0
Egan Rule	False
Np Classifier Superclass	Apocarotenoids

1. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Avicennia Officinalis (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Berberis Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305
7. Outgoing r'ship FOUND_IN to/from Betonica Officinalis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Breynia Officinalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Buddleja Crispa (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Buddleja Davidii (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Buddleja Globosa (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Buddleja Macrostachya (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Buddleja Madagascariensis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Buddleja Neemda (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
20. Outgoing r'ship FOUND_IN to/from Buddleja Scordioides (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Buddleja Variabilis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Cinchona Officinalis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Laricifomes Officinalis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Myristica Officinalis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Persicaria Bistorta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305
47. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Pimenta Officinalis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Pothos Officinalis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

Back to Browse Back to Home

GRAYU Website

Grayu

Crocetin Monogentibiosyl Ester

Graph

Phytochemical Properties

Associated Connections 59

Plant Connections 59