Vepaol

PubChem CID: 21725519

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Compound Synonyms	VEPAOL, CHEBI:67301, dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4S,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate, dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aR,5S,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate, dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-((1S,2S,4S,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo(6.3.1.02,6.09,11)dodecan-9-yl)-6-methyl-14-((E)-2-methylbut-2-enoyl)oxy-3,9-dioxatetracyclo(6.6.1.01,5.011,15)pentadecane-4,11-dicarboxylate, dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-((1aR,2S,3aR,5S,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro(2,3-b)oxireno(e)oxepin-1a(2H)-yl)-4-methyl-8-(((2E)-2-methylbut-2-enoyl)oxy)octahydro-1H-naphtho(1,8a-c:4,5-b'c')difuran-5,10a(8H)-dicarboxylate, Q27135758
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	225.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32
Np Classifier Class	Limonoids
Deep Smiles	CO[C@H]O[C@@H][C@@]C5)O)[C@@H]C[C@H]O6)[C@@][C@@]5C)O3))[C@]C)[C@H]O)[C@@H]OC[C@][C@H]5[C@@][C@H]9[C@]O)OC5))C=O)OC)))))[C@@H]OC=O)/C=C/C))/C))))C[C@H]6OC=O)C))))))))C=O)OC
Heavy Atom Count	53.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1670.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	17.0
Iupac Name	dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,4S,6R,8S,9R,11S)-2-hydroxy-4-methoxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-0.7
Gsk 4 400 Rule	False
Molecular Formula	C36H48O17
Scaffold Graph Node Bond Level	C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23
Prediction Swissadme	0.0
Inchi Key	HAIAPLNAMFKNPR-CMRNRKAMSA-N
Silicos It Class	Soluble
Fcsp3	0.8333333333333334
Logs	-3.643
Rotatable Bond Count	11.0
Logd	3.705
Synonyms	22,23-dihydro-23-beta-methoxy-azadirachtin (vepaol), vepaol
Esol Class	Moderately soluble
Functional Groups	C/C=C(C)C(=O)OC, CC(=O)OC, CO, COC, COC(=O)[C@@](C)(O)OC, COC(C)=O, CO[C@@H]1CC[C@H](OC)O1, C[C@@]1(C)O[C@]1(C)C
Compound Name	Vepaol
Prediction Hob Swissadme	0.0
Exact Mass	752.289
Formal Charge	0.0
Monoisotopic Mass	752.289
Hydrogen Bond Acceptor Count	17.0
Molecular Weight	752.8
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	17.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	False
Esol	-4.411130600000002
Inchi	InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21+,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1
Smiles	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C[C@H](O[C@H]8O7)OC)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
Nring	1.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	1.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

1. Outgoing r'ship FOUND_IN to/from Acacia Indica (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Acalypha Indica (Plant) Rel Props:Reference:
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15. Outgoing r'ship FOUND_IN to/from Atista Indica (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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60. Outgoing r'ship FOUND_IN to/from Leea Indica (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Leucas Indica (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Limnophila Indica (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Lindenbergia Indica (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Macaranga Indica (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Madhuca Indica (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Madhuka Indica (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Maesa Indica (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Melia Azadirachta (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Melia Indica (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Melilotus Indica (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Melothria Indica (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Mimusops Indica (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
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79. Outgoing r'ship FOUND_IN to/from Persea Indica (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Pluchea Indica (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Plumbago Indica (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Pouzolzia Indica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Pristimera Indica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Quassia Indica (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Quisqualis Indica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Reinwardtia Indica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Reissantia Indica (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Rorippa Indica (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Rosa Indica (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Rotala Indica (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Rothia Indica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Sacciolepis Indica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Saraca Indica (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Scilla Indica (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Scutellaria Indica (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Scutia Indica (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Shirakiopsis Indica (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Silene Indica (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Sinocrassula Indica (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Stachytarpheta Indica (Plant) Rel Props:Reference:
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107. Outgoing r'ship FOUND_IN to/from Tylophora Indica (Plant) Rel Props:Reference:
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109. Outgoing r'ship FOUND_IN to/from Vicoa Indica (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
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114. Outgoing r'ship FOUND_IN to/from Zanonia Indica (Plant) Rel Props:Reference:

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Vepaol

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Phytochemical Properties

Associated Connections 114

Plant Connections 114