[(1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-12-yl] acetate

PubChem CID: 101316921

Connections displayed (default: 10).

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Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	113.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC2C3CCCC3C3(CCCCC23)C1
Np Classifier Class	Fusicoccane diterpenoids
Deep Smiles	CC=O)O[C@@H][C@@H]C)CC[C@][C@]6OC=O)C[C@@]6[C@][C@]7O)C=CC5)CC)C)))C)))O))C))))))O
Heavy Atom Count	29.0
Classyfire Class	Prenol lipids
Description	Isolated from Cinnamomum cassia (Chinese cinnamon). Anhydrocinnzeylanine is found in chinese cinnamon and herbs and spices.
Scaffold Graph Node Level	OC1CC2C3CCCC3C3(CCCCC23)O1
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	833.0
Database Name	fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	[(1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-12-yl] acetate
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.2
Gsk 4 400 Rule	False
Molecular Formula	C22H32O7
Scaffold Graph Node Bond Level	O=C1CC2C3CC=CC3C3(CCCCC23)O1
Inchi Key	UEXGXCDLLOHGAS-HKSIISMGSA-N
Silicos It Class	Soluble
Rotatable Bond Count	3.0
Synonyms	Anhydrocinnzeylanine, anhydrocinnzeylanin
Esol Class	Soluble
Functional Groups	CC(=O)OC, CC(C)=C(C)C, CO
Compound Name	[(1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-12-yl] acetate
Exact Mass	408.215
Formal Charge	0.0
Monoisotopic Mass	408.215
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	408.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	7.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Inchi	InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1
Smiles	C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1OC(=O)C)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Diterpenoids

1. Outgoing r'ship FOUND_IN to/from Cassia Absus (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Cassia Acutifolia (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Cassia Alata (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Cassia Angustifolia (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Cassia Artemisioides (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Cassia Auriculata (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cassia Carnaval (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cassia Dentata (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Cassia Fistula (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Cassia Garrettiana (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Cassia Glauca (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Cassia Hirsuta (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Cassia Italica (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Cassia Jahnii (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Cassia Kleinii (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cassia Lanceolata (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cassia Leptophylla (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cassia Mimosoides (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Cassia Montana (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cassia Nodosa (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Cassia Obovata (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Cassia Obtusifolia (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cassia Occidentalis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Cassia Ovata (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Cassia Pumila (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Cassia Quinquangula (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Cassia Renigera (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Cassia Roxburghii (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Cassia Senna (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Cassia Siamea (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Cassia Sieberiana (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Cassia Singueana (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Cassia Sophera (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Cassia Spectabilis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Cassia Surattensis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Cassia Tora (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all
40. Outgoing r'ship FOUND_IN to/from Cinnamomum Bejolghota (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
43. Outgoing r'ship FOUND_IN to/from Cinnamomum Cecidodaphne (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Cinnamomum Glaucescens (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Cinnamomum Impressinervium (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Cinnamomum Kotoense (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Cinnamomum Macrocarpum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Cinnamomum Malabathrum (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Cinnamomum Obtusifolium (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Cinnamomum Parthenoxylum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Cinnamomum Pauciflorum (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Cinnamomum Philippinense (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Cinnamomum Porrectum (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Cinnamomum Subavenium (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Cinnamomum Tenuifolium (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Cinnamomum Travancoricum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Cinnamomum Wightii (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Cinnamomum Zeylanicum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Neolitsea Cassia (Plant) Rel Props:Reference:

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[(1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-12-yl] acetate

Graph

Phytochemical Properties

Associated Connections 65

Plant Connections 65