(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosa-6,18-dien-16-yl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol

PubChem CID: 51346147

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Compound Synonyms	Pseudoprotodioscin, 102115-79-7, beta-D-Glucopyranoside, (3beta,25R)-26-(beta-D-glucopyranosyloxy)furosta-5,20(22)-dien-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->4)]-, MFCD32004656, EX-A3794, MSK158093, s9067, AKOS037647911, CCG-270614, OP31761, AC-34849, AS-75268, (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,9S,12S,13R)-16-{[(2R,3R,4S,5S,6R)-4-HYDROXY-6-(HYDROXYMETHYL)-3,5-BIS({[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY})OXAN-2-YL]OXY}-7,9,13-TRIMETHYL-5-OXAPENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSA-6,18-DIEN-6-YL]-2-METHYLBUTOXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, 600-274-7
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	326.0
Hydrogen Bond Donor Count	12.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)CC6CCC54)C3C2)CC1
Np Classifier Class	Furostane steroids
Deep Smiles	OC[C@H]O[C@@H]OCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5C=CO5)CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count	72.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCC(OC6CCCCO6)CC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1
Classyfire Subclass	Steroidal glycosides
Isotope Atom Count	0.0
Molecular Complexity	1930.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	28.0
Iupac Name	(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-1.0
Gsk 4 400 Rule	False
Molecular Formula	C51H82O21
Scaffold Graph Node Bond Level	C1=C(CCCCOC2CCCCO2)OC2CC3C(CCC4C5CCC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CC5=CCC43)C12
Prediction Swissadme	0.0
Inchi Key	MDCUMTGKKLOMCW-MQDUZHDNSA-N
Fcsp3	0.9215686274509804
Logs	-3.401
Rotatable Bond Count	14.0
Logd	2.088
Synonyms	pseudo-protodioscin
Functional Groups	CC1=C(C)OCC1, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name	(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-(((1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosa-6,18-dien-16-yl)oxy)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	1030.53
Formal Charge	0.0
Monoisotopic Mass	1030.53
Hydrogen Bond Acceptor Count	21.0
Molecular Weight	1031.2
Covalent Unit Count	1.0
Total Atom Stereocenter Count	29.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-4.660515200000004
Inchi	InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25?,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
Smiles	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O
Nring	9.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Steroids

1. Outgoing r'ship FOUND_IN to/from Asparagus Acutifolius (Plant) Rel Props:Reference:
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5. Outgoing r'ship FOUND_IN to/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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18. Outgoing r'ship FOUND_IN to/from Desmos Cochinchinensis (Plant) Rel Props:Reference:
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37. Outgoing r'ship FOUND_IN to/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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41. Outgoing r'ship FOUND_IN to/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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43. Outgoing r'ship FOUND_IN to/from Dioscorea Pentaphylla (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Dioscorea Polystachya (Plant) Rel Props:Reference:
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46. Outgoing r'ship FOUND_IN to/from Dioscorea Puber (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Dioscorea Purpurea (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Dioscorea Rotundata (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Dioscorea Sativa (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Dioscorea Septemloba (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Dioscorea Spongiosa (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Dioscorea Tenuipes (Plant) Rel Props:Reference:
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54. Outgoing r'ship FOUND_IN to/from Dioscorea Tomentosa (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Dioscorea Villosa (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Dioscorea Wallichi (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Dioscorea Wallichii (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Dioscorea Zingiberensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Dracaena Cochinchinensis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Excoecaria Cochinchinensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Glycosmis Cochinchinensis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Homalium Cochinchinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Maclura Cochinchinensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Macrosolen Cochinchinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Melodinus Cochinchinensis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Momordica Cochinchinensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Mucuna Cochinchinensis (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Paris Polyphylla (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Smilax Menispermoidea (Plant) Rel Props:Reference:ISBN:9788185042145
70. Outgoing r'ship FOUND_IN to/from Stemona Cochinchinensis (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Symplocos Cochinchinensis (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Tiarella Polyphylla (Plant) Rel Props:Reference:

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