CID 21574243

PubChem CID: 21574243

Connections displayed (default: 10).

Loading graph...

ℹ️ Click here to know more about the properties

Compound Synonyms	15399-43-6, R1-Barrigenol, (3R,4R,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol, CHEMBL520888
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	121.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class	Oleanane triterpenoids
Deep Smiles	OC[C@][C@@H]O)[C@H]O)CC[C@H]6C=CC[C@H][C@@][C@@]6[C@H][C@H]%14O))O))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C
Heavy Atom Count	36.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	944.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	12.0
Iupac Name	(3R,4R,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.7
Gsk 4 400 Rule	False
Molecular Formula	C30H50O6
Scaffold Graph Node Bond Level	C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme	0.0
Inchi Key	DZVVEETZRZUXLI-RVWOYFKVSA-N
Silicos It Class	Soluble
Fcsp3	0.9333333333333332
Logs	-4.132
Rotatable Bond Count	1.0
Logd	3.606
Synonyms	barrigenol r1, barrigenols-r1, barringenol r1, r1 barrigenol, r1-barrigenol
Esol Class	Moderately soluble
Functional Groups	CC=C(C)C, CO
Compound Name	CID 21574243
Prediction Hob Swissadme	0.0
Exact Mass	506.361
Formal Charge	0.0
Monoisotopic Mass	506.361
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	506.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-5.221488800000002
Inchi	InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3/t17-,18-,19+,20-,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1
Smiles	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)O)C)C)(C)C)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Triterpenoids

1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aesculus Assamica (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Aesculus Californica (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Aesculus Carnea (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Aesculus Indica (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Aesculus Turbinata (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Albizzia Chinensis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Asculus Hippocastanum (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Barringtonia Racemosa (Plant) Rel Props:Reference:ISBN:9788172361150
24. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Blumea Chinensis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Dodonaea Viscosa (Plant) Rel Props:Reference:ISBN:9788185042145
36. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Schima Wallichii (Plant) Rel Props:Reference:ISBN:9788185042114
65. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Symplocos Beddomei (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Symplocos Caudata (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
78. Outgoing r'ship FOUND_IN to/from Symplocos Cochinchinensis (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Symplocos Glomerata (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Symplocos Lancifolia (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Symplocos Monantha (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Symplocos Paniculata (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Symplocos Racemosa (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Symplocos Setchuensis (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Symplocos Spicata (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Symplocos Sumuntia (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Symplocos Theaefolia (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

Back to Browse Back to Home

GRAYU Website

Grayu

CID 21574243

Graph

Phytochemical Properties

Associated Connections 95

Plant Connections 95