(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

PubChem CID: 101306798

Connections displayed (default: 10).

Loading graph...

ℹ️ Click here to know more about the properties

Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC23CC24CCC2CCCC2C4CCC3C1
Np Classifier Class	Cycloartane triterpenoids
Deep Smiles	C[C@@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CCC=O)C6C)C))))))))))))))C)))))CCCC=C)C))C)C
Heavy Atom Count	33.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	OC1CCC23CC24CCC2CCCC2C4CCC3C1
Classyfire Subclass	Cycloartanols and derivatives
Isotope Atom Count	0.0
Molecular Complexity	864.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	8.0
Iupac Name	(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	10.6
Gsk 4 400 Rule	False
Molecular Formula	C32H52O
Scaffold Graph Node Bond Level	O=C1CCC23CC24CCC2CCCC2C4CCC3C1
Prediction Swissadme	0.0
Inchi Key	SLFMBUBDOYEWDU-KUYUIBDTSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.90625
Logs	-7.039
Rotatable Bond Count	5.0
Logd	6.024
Synonyms	cyclobalanone
Esol Class	Poorly soluble
Functional Groups	C=C(C)C, CC(C)=O
Compound Name	(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Prediction Hob Swissadme	0.0
Exact Mass	452.402
Formal Charge	0.0
Monoisotopic Mass	452.402
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	452.8
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	8.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-9.020355400000001
Inchi	InChI=1S/C32H52O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-25H,1,10-20H2,2-9H3/t22-,23-,24+,25+,29-,30+,31-,32+/m1/s1
Smiles	C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

1. Outgoing r'ship FOUND_IN to/from Angelica Anomala (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Artemisia Abrotanum (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Artemisia Afra (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
7. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Artemisia Arborescens (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Artemisia Arbuscula (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Artemisia Argentea (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Artemisia Assoana (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Artemisia Aucheri (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Artemisia Austriaca (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Artemisia Biennis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Artemisia Bigelovii (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Artemisia Brevifolia (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Artemisia Caerulescens (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Artemisia Campestris (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Artemisia Canariensis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Artemisia Capillari (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Artemisia Capillaries (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Artemisia Carvifolia (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Artemisia Caucasica (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Artemisia Coerulescens (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Artemisia Desertorum (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Artemisia Dracunculus (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Artemisia Gilvescens (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Artemisia Glabella (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Artemisia Gmelini (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Artemisia Gmelinii (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Artemisia Halodendron (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Artemisia Hanseniana (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Artemisia Indica (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Artemisia Iwayomogi (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Artemisia Jacutica (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Artemisia Japonica (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Artemisia Juncea (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Artemisia Klotzchiana (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Artemisia Kurramensis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Artemisia Laciniata (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Artemisia Lactiflora (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Artemisia Ludoviciana (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Artemisia Macrocephala (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Artemisia Maderaspatana (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Artemisia Maritima (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Artemisia Mesatlantica (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Artemisia Mexicana (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Artemisia Minor (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Artemisia Mongolica (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Artemisia Monogyna (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Artemisia Monosperma (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Artemisia Moorcroftiana (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Artemisia Myriantha (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Artemisia Niirica (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Artemisia Nilagirica (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Artemisia Pallens (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Artemisia Parviflora (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Artemisia Pectinata (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Artemisia Pedemontana (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Artemisia Persica (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Artemisia Rehan (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Artemisia Roxbugiana (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Artemisia Roxburghiana (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Artemisia Rubripes (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Artemisia Rupestris (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Artemisia Rutifolia (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Artemisia Salsoloides (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Artemisia Schrenkiana (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Artemisia Sieversiana (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Artemisia Stracheyi (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Artemisia Sylvatica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Artemisia Taurica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Artemisia Tournefortiana (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Artemisia Tridentata (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Artemisia Umbelliformis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Artemisia Urghiana (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Artemisia Vachanica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Artemisia Wallichiana (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Dicoma Anomala (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Eria Anomala (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Quercus Glauca (Plant) Rel Props:Reference:ISBN:9788185042084

Back to Browse Back to Home

GRAYU Website

Grayu

(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Graph

Phytochemical Properties

Associated Connections 99

Plant Connections 99