(1S,2R,3R,7S,7aR)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine

PubChem CID: 453575

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Compound Synonyms	1,7.alpha.-Diepialexine, SCHEMBL2438011, (1S,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol, (1S,2R,3R,7S,7aR)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	84.2
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CC2CCCC2C1
Np Classifier Class	Indolizidine alkaloids
Deep Smiles	OC[C@@H][C@@H]O)[C@H][C@@H]N5CC[C@@H]5O))))))O
Heavy Atom Count	13.0
Classyfire Class	Pyrrolizidines
Scaffold Graph Node Level	C1CC2CCCN2C1
Isotope Atom Count	0.0
Molecular Complexity	201.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(1S,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	-1.7
Gsk 4 400 Rule	True
Molecular Formula	C8H15NO4
Scaffold Graph Node Bond Level	C1CC2CCCN2C1
Prediction Swissadme	0.0
Inchi Key	AIQMLBKBQCVDEY-UOLFYFMNSA-N
Silicos It Class	Soluble
Fcsp3	1.0
Logs	-2.876
Rotatable Bond Count	1.0
Logd	0.824
Synonyms	1-epi-australine, 1-epiaustraline, epi-australine, 1-
Esol Class	Highly soluble
Functional Groups	CN(C)C, CO
Compound Name	(1S,2R,3R,7S,7aR)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine
Prediction Hob Swissadme	0.0
Exact Mass	189.1
Formal Charge	0.0
Monoisotopic Mass	189.1
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	189.21
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	0.11759179999999997
Inchi	InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8+/m1/s1
Smiles	C1CN2[C@@H]([C@H]([C@H]([C@H]2[C@H]1O)O)O)CO
Nring	4.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Lysine alkaloids

1. Outgoing r'ship FOUND_IN to/from Achillea Santolina (Plant) Rel Props:Reference:
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16. Outgoing r'ship FOUND_IN to/from Castanospermum Australe (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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58. Outgoing r'ship FOUND_IN to/from Erythrina Salviiflora (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Erythrina Sandwicensis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Erythrina Senegalensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Erythrina Sigmoidea (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
63. Outgoing r'ship FOUND_IN to/from Erythrina Stricta (Plant) Rel Props:Reference:
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76. Outgoing r'ship FOUND_IN to/from Guettarda Speciosa (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Helichrysum Angustifolium (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Helichrysum Anomalum (Plant) Rel Props:Reference:
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80. Outgoing r'ship FOUND_IN to/from Helichrysum Asperum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Helichrysum Auriceps (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Helichrysum Buddleioides (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Helichrysum Caespititium (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Helichrysum Candolleanum (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Helichrysum Cephaloideum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Helichrysum Chionosphaerum (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Helichrysum Cymosum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Helichrysum Davenportii (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Helichrysum Dendroideum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
91. Outgoing r'ship FOUND_IN to/from Helichrysum Fulvum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Helichrysum Italicum (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Helichrysum Lepidissimum (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Helichrysum Lindleyi (Plant) Rel Props:Reference:
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217. Outgoing r'ship FOUND_IN to/from Prunus Humilis (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Prunus Jacquemontii (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Reference:
221. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Reference:
222. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:
223. Outgoing r'ship FOUND_IN to/from Prunus Mandshurica (Plant) Rel Props:Reference:
224. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Reference:
225. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:
226. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
227. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Reference:
228. Outgoing r'ship FOUND_IN to/from Prunus Puddum (Plant) Rel Props:Reference:
229. Outgoing r'ship FOUND_IN to/from Prunus Puddun (Plant) Rel Props:Reference:
230. Outgoing r'ship FOUND_IN to/from Prunus Salicina (Plant) Rel Props:Reference:
231. Outgoing r'ship FOUND_IN to/from Prunus Serotina (Plant) Rel Props:Reference:
232. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Reference:
233. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Reference:
234. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Reference:
235. Outgoing r'ship FOUND_IN to/from Prunus Tomentosa (Plant) Rel Props:Reference:
236. Outgoing r'ship FOUND_IN to/from Prunus Venosa (Plant) Rel Props:Reference:
237. Outgoing r'ship FOUND_IN to/from Prunus Verecunda (Plant) Rel Props:Reference:
238. Outgoing r'ship FOUND_IN to/from Prunus Virginiana (Plant) Rel Props:Reference:
239. Outgoing r'ship FOUND_IN to/from Prunus Yedoensis (Plant) Rel Props:Reference:
240. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
241. Outgoing r'ship FOUND_IN to/from Quamoclit Vulgaris (Plant) Rel Props:Reference:
242. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
243. Outgoing r'ship FOUND_IN to/from Rhus Vulgaris (Plant) Rel Props:Reference:
244. Outgoing r'ship FOUND_IN to/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
245. Outgoing r'ship FOUND_IN to/from Ruellia Prostrata (Plant) Rel Props:Reference:
246. Outgoing r'ship FOUND_IN to/from Rungia Pectinata (Plant) Rel Props:Reference:
247. Outgoing r'ship FOUND_IN to/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:
248. Outgoing r'ship FOUND_IN to/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
249. Outgoing r'ship FOUND_IN to/from Santolina Rosmarinifolia (Plant) Rel Props:Reference:
250. Outgoing r'ship FOUND_IN to/from Satureja Atropatana (Plant) Rel Props:Reference:
251. Outgoing r'ship FOUND_IN to/from Satureja Cuneifolia (Plant) Rel Props:Reference:
252. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:
253. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:
254. Outgoing r'ship FOUND_IN to/from Satureja Odora (Plant) Rel Props:Reference:
255. Outgoing r'ship FOUND_IN to/from Satureja Thymbra (Plant) Rel Props:Reference:
256. Outgoing r'ship FOUND_IN to/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
257. Outgoing r'ship FOUND_IN to/from Schweinfurthia Sphaerocarpa (Plant) Rel Props:Reference:
258. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Reference:
259. Outgoing r'ship FOUND_IN to/from Senna Prostrata (Plant) Rel Props:Reference:
260. Outgoing r'ship FOUND_IN to/from Sesbania Speciosa (Plant) Rel Props:Reference:
261. Outgoing r'ship FOUND_IN to/from Silene Vulgaris (Plant) Rel Props:Reference:
262. Outgoing r'ship FOUND_IN to/from Syringa Vulgaris (Plant) Rel Props:Reference:
263. Outgoing r'ship FOUND_IN to/from Tabernaemontana Sphaerocarpa (Plant) Rel Props:Reference:
264. Outgoing r'ship FOUND_IN to/from Tanacetum Santolina (Plant) Rel Props:Reference:
265. Outgoing r'ship FOUND_IN to/from Telekia Speciosa (Plant) Rel Props:Reference:
266. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:
267. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Reference:
268. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
269. Outgoing r'ship FOUND_IN to/from Ursinia Speciosa (Plant) Rel Props:Reference:
270. Outgoing r'ship FOUND_IN to/from Utricularia Vulgaris (Plant) Rel Props:Reference:
271. Outgoing r'ship FOUND_IN to/from Veronica Pectinata (Plant) Rel Props:Reference:
272. Outgoing r'ship FOUND_IN to/from Wedelia Prostrata (Plant) Rel Props:Reference:
273. Outgoing r'ship FOUND_IN to/from Zizyphus Vulgaris (Plant) Rel Props:Reference:

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Grayu

(1S,2R,3R,7S,7aR)-3-Hydroxymethyl-1,2,7-trihydroxypyrrolizidine

Graph

Phytochemical Properties

Associated Connections 273

Plant Connections 273