Urginin

PubChem CID: 202218

Connections displayed (default: 10).

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Compound Synonyms	Urginin, 8002-35-5, 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one, Urginin indica, CHEMBL2375662, 14beta-hydroxybufa-4,20,22-trienolide 3beta-O-(alpha-L-rhamnopyranosyl-((1-4)-beta-D-glucopyranosyl)-(1-3)-alpha-L-rhamnopyranoside)
Topological Polar Surface Area	264.0
Hydrogen Bond Donor Count	9.0
Heavy Atom Count	59.0
Isotope Atom Count	0.0
Molecular Complexity	1660.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	22.0
Uniprot Id	n.a.
Iupac Name	5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Prediction Hob	0.0
Xlogp	-0.8
Molecular Formula	C42H62O17
Prediction Swissadme	0.0
Inchi Key	VZARJLMRDRMOAU-FYEZBVCASA-N
Fcsp3	0.8333333333333334
Logs	-3.626
Rotatable Bond Count	8.0
Logd	0.319
Compound Name	Urginin
Prediction Hob Swissadme	0.0
Exact Mass	838.399
Formal Charge	0.0
Monoisotopic Mass	838.399
Hydrogen Bond Acceptor Count	17.0
Molecular Weight	838.9
Covalent Unit Count	1.0
Total Atom Stereocenter Count	22.0
Total Bond Stereocenter Count	0.0
Esol	-2.6608884372881367
Inchi	InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-/m0/s1
Smiles	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@H](CC[C@@]7([C@@H]6CCC5=C4)O)C8=COC(=O)C=C8)C)C)O)O)O)O
Nring	8.0
Defined Bond Stereocenter Count	0.0

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10. Outgoing r'ship FOUND_IN to/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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89. Outgoing r'ship FOUND_IN to/from Senecio Ruwenzoriensis (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Senecio Scandens (Plant) Rel Props:Reference:
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97. Outgoing r'ship FOUND_IN to/from Senecio Taiwanensis (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Senecio Tenuifolius (Plant) Rel Props:Reference:
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100. Outgoing r'ship FOUND_IN to/from Senecio Toluccanus (Plant) Rel Props:Reference:
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109. Outgoing r'ship FOUND_IN to/from Unona Desmos (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Urginea Nagarjunae (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Urginea Picta (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Urginea Riparia (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:

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Urginin

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Phytochemical Properties

Associated Connections 113

Plant Connections 113