(1S,3S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol

PubChem CID: 101930091

Connections displayed (default: 10).

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Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	63.9
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC23CC4C5CC6CCCC7(C64)C5C2CC1CC37
Np Classifier Class	Terpenoid alkaloids
Deep Smiles	O[C@H]C[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@@H]5C[C@][C@H]6[C@H]O)[C@H]C[C@H]%116)O))C=C)C6
Heavy Atom Count	24.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	709.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(1S,3S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.5
Gsk 4 400 Rule	True
Molecular Formula	C20H27NO3
Scaffold Graph Node Bond Level	C=C1CC23CC4C5C6CCCC57C(C2CC1CC37)N4C6
Prediction Swissadme	0.0
Inchi Key	PIWJSAMCEMZIDO-UTABCNODSA-N
Silicos It Class	Soluble
Fcsp3	0.9
Logs	-3.366
Rotatable Bond Count	0.0
Logd	1.662
Synonyms	hetisine
Esol Class	Soluble
Functional Groups	C=C(C)C, CN(C)C, CO
Compound Name	(1S,3S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol
Prediction Hob Swissadme	0.0
Exact Mass	329.199
Formal Charge	0.0
Monoisotopic Mass	329.199
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	329.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.1786280000000002
Inchi	InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1
Smiles	C[C@]12C[C@@H](C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H](C([C@@H]6[C@H]4N5C2)O)C(=C)C7)O)O
Nring	9.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Pseudoalkaloids

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31. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Reference:Clinical Studies of Certain Ayurvedic Formulations in the Management of VY?NABALA VAI?AMYA (Essential Hypertension); ISBN:9788172361266; ISBN:9788172363130; ISBN:9788185042053; ISBN:9788185042145
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55. Outgoing r'ship FOUND_IN to/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042145
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79. Outgoing r'ship FOUND_IN to/from Cercidiphyllum Japonicum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Chrysosplenium Japonicum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Clerodendrum Japonicum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Geum Japonicum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Hypecoum Japonicum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Reference:
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98. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:

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(1S,3S,5S,8R,9S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol

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Phytochemical Properties

Associated Connections 101

Plant Connections 101