Demethylalangiside

PubChem CID: 443418

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Compound Synonyms	Demethylalangiside, 47763-23-5, DTXSID10332081, (1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one, C11813, 6H,8H-Benzo[a]pyrano[3,4-g]quinolizin-8-one, 12-ethenyl-11-(beta-D-glucopyranosyloxy)-5,11,12,12a,13,13a-hexahydro-2,3-dihydroxy-, (11S,12R,12aS,13aR)-, AC1L9EME, (1R)-1-(3,4-dichlorophenyl)-2-(isopropylamino)ethanol, (1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-15-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-14-oxa-10-azatetracyclo(8.8.0.02,7.012,17)octadeca-2,4,6,12-tetraen-11-one, CHEBI:4394, DTXCID60283175, C24H29NO10, Q27106369
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	169.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1C2CCC(CC3CCCCC3)CC2CC2C3CCCCC3CCC12
Np Classifier Class	Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids
Deep Smiles	C=C[C@H][C@@H]OC=C[C@H]6C[C@H]NC6=O))CCcc6ccO)cc6)O)))))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count	35.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	OC1C2COC(OC3CCCCO3)CC2CC2C3CCCCC3CCN12
Classyfire Subclass	Carbohydrates and carbohydrate conjugates
Isotope Atom Count	0.0
Molecular Complexity	852.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	(1R,15S,16R,17S)-16-ethenyl-4,5-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Organic oxygen compounds
Xlogp	-0.5
Gsk 4 400 Rule	False
Molecular Formula	C24H29NO10
Scaffold Graph Node Bond Level	O=C1C2=COC(OC3CCCCO3)CC2CC2c3ccccc3CCN12
Prediction Swissadme	0.0
Inchi Key	ODZVWJRTEQQVCO-RJRDEGSCSA-N
Silicos It Class	Soluble
Fcsp3	0.5416666666666666
Logs	-1.973
Rotatable Bond Count	4.0
Logd	0.189
Synonyms	demethylalangiside
Esol Class	Soluble
Functional Groups	C=CC, CN(C)C(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, CO, cO
Compound Name	Demethylalangiside
Prediction Hob Swissadme	0.0
Exact Mass	491.179
Formal Charge	0.0
Monoisotopic Mass	491.179
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	491.5
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.4603137428571435
Inchi	InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1
Smiles	C=C[C@@H]1[C@@H]2C[C@@H]3C4=CC(=C(C=C4CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Tyrosine alkaloids

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58. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Source_db:npass_chem_all
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60. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Reference:
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67. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Mentha Pulegiformis (Plant) Rel Props:Reference:
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72. Outgoing r'ship FOUND_IN to/from Mentha Requienii (Plant) Rel Props:Reference:
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75. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Mentha Timija (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Mentha X (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Mussaenda Glabra (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Osteospermum Fruticosum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Osteospermum Hyoseroides (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Osteospermum Muricatum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Pachira Aquatica (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Palafoxia Rosea (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Parmelia Perforata (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Parmelia Perlata (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Phaseolus Aureus (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Plumbago Rosea (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Primula Rosea (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Rhodiola Rosea (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Rotula Aquatica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Ruellia Rosea (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Scindapsus Aureus (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Senecio Aureus (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Stellaria Aquatica (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Tabebuia Rosea (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Thalictrum Revolutum (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Tragopogon Gracilis (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Tragopogon Orientalis (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:npass_chem_all
109. Outgoing r'ship FOUND_IN to/from Tragopogon Pratensis (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
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114. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Zephyranthes Rosea (Plant) Rel Props:Reference:

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Demethylalangiside

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Phytochemical Properties

Associated Connections 115

Plant Connections 115