(3aS,6E,10Z,11aR)-6-methyl-3-methylidene-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

PubChem CID: 21636024

Connections displayed (default: 10).

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Compound Synonyms	SCHEMBL1535982, CHEMBL3622768
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	126.0
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC2CC(CCC3CCCCC3)CCCCCCC2C1C
Np Classifier Class	Germacrane sesquiterpenoids
Deep Smiles	OC[C@H]O[C@@H]OC/C=C[C@H]OC=O)C=C)[C@@H]5CC/C=C/CC%13)))/C)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	29.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1C(O)OC2CC(COC3CCCCO3)CCCCCCC21
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	684.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	7.0
Uniprot Id	n.a.
Iupac Name	(3aS,6E,10Z,11aR)-6-methyl-3-methylidene-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-0.8
Gsk 4 400 Rule	False
Molecular Formula	C21H30O8
Scaffold Graph Node Bond Level	C=C1C(=O)OC2C=C(COC3CCCCO3)CCC=CCCC12
Prediction Swissadme	0.0
Inchi Key	OEDNDLHBXUIYOG-VXBUZGHMSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-2.654
Rotatable Bond Count	4.0
Logd	0.806
Synonyms	picriside b
Esol Class	Very soluble
Functional Groups	C/C(C)=CC, C/C=C(/C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC
Compound Name	(3aS,6E,10Z,11aR)-6-methyl-3-methylidene-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Prediction Hob Swissadme	0.0
Exact Mass	410.194
Formal Charge	0.0
Monoisotopic Mass	410.194
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	410.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	7.0
Total Bond Stereocenter Count	2.0
Lipinski Rule Of 5	True
Esol	-1.6483706000000002
Inchi	InChI=1S/C21H30O8/c1-11-4-3-5-13(8-15-14(7-6-11)12(2)20(26)28-15)10-27-21-19(25)18(24)17(23)16(9-22)29-21/h4,8,14-19,21-25H,2-3,5-7,9-10H2,1H3/b11-4+,13-8-/t14-,15+,16+,17+,18-,19+,21+/m0/s1
Smiles	C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	2.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Aconitum Anthora (Plant) Rel Props:Reference:
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47. Outgoing r'ship FOUND_IN to/from Aconitum Lycoctonum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Aconitum Nagarum (Plant) Rel Props:Reference:
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50. Outgoing r'ship FOUND_IN to/from Aconitum Naviculare (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Aconitum Nemorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
52. Outgoing r'ship FOUND_IN to/from Aconitum Nevadense (Plant) Rel Props:Reference:
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58. Outgoing r'ship FOUND_IN to/from Aconitum Pseudohuiliense (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Aconitum Richardsonianum (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Aconitum Rotundifolium (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Aconitum Sachalinense (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Aconitum Sajanense (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Aconitum Seravschanicum (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Aconitum Soongaricum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Aconitum Subcuneatum (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Aconitum Sungpanense (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Aconitum Talassicum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Aconitum Tanguticum (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Aconitum Tasiromontanum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Aconitum Tianschanicum (Plant) Rel Props:Reference:
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72. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Aconitum Variegatum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorini (Plant) Rel Props:Reference:
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76. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Aconitum Volubile (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Aerva Wightii (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Andrographis Herba (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Arenga Wightii (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Atalantia Wightii (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Austrobaileya Scandens (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Bauhinia Scandens (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Brickellia Dentata (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Bridelia Scandens (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Cassia Dentata (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Castanea Dentata (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Celastrus Scandens (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Christella Dentata (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Cinnamomum Wightii (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Clausena Dentata (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Cobaea Scandens (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Commiphora Wightii (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Connarus Wightii (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Corydalis Bungeanae (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Dactylicapnos Scandens (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Derris Scandens (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Entada Scandens (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Ephedra Herba (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Erythropalum Scandens (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Ficus Scandens (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Floscopa Scandens (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Garcinia Wightii (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Gnetum Scandens (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Goniothalamus Wightii (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Griselinia Scandens (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Hedyotis Diffusae (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Hedyotis Scandens (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Humulus Scandens (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Hypochoeris Radicata (Plant) Rel Props:Reference:ISBN:9788172362300
113. Outgoing r'ship FOUND_IN to/from Hypolytrum Nemorum (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Indigofera Wightii (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Isodon Wightii (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Ixeris Debilis (Plant) Rel Props:Reference:
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119. Outgoing r'ship FOUND_IN to/from Ixeris Repens (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Ixeris Stolonifera (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Ixeris Tamagawaensis (Plant) Rel Props:Reference:
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126. Outgoing r'ship FOUND_IN to/from Meliosma Wightii (Plant) Rel Props:Reference:
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128. Outgoing r'ship FOUND_IN to/from Neonotonia Wightii (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Olax Scandens (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Paederia Scandens (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Phoebe Wightii (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Picris Hieracioides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
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139. Outgoing r'ship FOUND_IN to/from Rhamnus Cathartica (Plant) Rel Props:Reference:
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141. Outgoing r'ship FOUND_IN to/from Rhamnus Crenatus (Plant) Rel Props:Reference:
142. Outgoing r'ship FOUND_IN to/from Rhamnus Dahuricus (Plant) Rel Props:Reference:
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145. Outgoing r'ship FOUND_IN to/from Rhamnus Formosana (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Rhamnus Frangula (Plant) Rel Props:Reference:
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148. Outgoing r'ship FOUND_IN to/from Rhamnus Lotus (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Rhamnus Nakaharai (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Rhamnus Napalensis (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Rhamnus Nepalensis (Plant) Rel Props:Reference:
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153. Outgoing r'ship FOUND_IN to/from Rhamnus Purpurea (Plant) Rel Props:Reference:
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156. Outgoing r'ship FOUND_IN to/from Rhamnus Virgatus (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Rhamnus Wightii (Plant) Rel Props:Source_db:npass_chem_all
158. Outgoing r'ship FOUND_IN to/from Rhodotypos Scandens (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Scrophularia Dentata (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Scutellaria Scandens (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Smilax Wightii (Plant) Rel Props:Reference:
163. Outgoing r'ship FOUND_IN to/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9788185042138
164. Outgoing r'ship FOUND_IN to/from Sophora Wightii (Plant) Rel Props:Reference:
165. Outgoing r'ship FOUND_IN to/from Stephania Wightii (Plant) Rel Props:Reference:
166. Outgoing r'ship FOUND_IN to/from Tetracera Scandens (Plant) Rel Props:Reference:
167. Outgoing r'ship FOUND_IN to/from Uncaria Scandens (Plant) Rel Props:Reference:
168. Outgoing r'ship FOUND_IN to/from Viguiera Dentata (Plant) Rel Props:Reference:

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(3aS,6E,10Z,11aR)-6-methyl-3-methylidene-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

Graph

Phytochemical Properties

Associated Connections 168

Plant Connections 168