8-Deacetylyunaconitine

PubChem CID: 101938470

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Compound Synonyms	8-Deacetylyunaconitine
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	136.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1
Np Classifier Class	Terpenoid alkaloids
Deep Smiles	COC[C@]CNCC))[C@H][C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6))OC)))))))))[C@H]C7)OC)))O)))))O)))))[C@H]C[C@H]8O)))OC
Heavy Atom Count	44.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1120.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	14.0
Iupac Name	[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.6
Gsk 4 400 Rule	False
Molecular Formula	C33H47NO10
Scaffold Graph Node Bond Level	O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme	0.0
Inchi Key	DHVYLCVNTWPXSI-XKZPYEFZSA-N
Silicos It Class	Soluble
Fcsp3	0.7878787878787878
Logs	-3.922
Rotatable Bond Count	10.0
Logd	1.725
Synonyms	8-deacetylyunaconitine
Esol Class	Soluble
Functional Groups	CN(C)C, CO, COC, cC(=O)OC, cOC
Compound Name	8-Deacetylyunaconitine
Prediction Hob Swissadme	0.0
Exact Mass	617.32
Formal Charge	0.0
Monoisotopic Mass	617.32
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	617.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-3.520372290909093
Inchi	InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC
Nring	7.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Pseudoalkaloids

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80. Outgoing r'ship FOUND_IN to/from Brugmansia Sanguinea (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Chrysolaena Propinqua (Plant) Rel Props:Reference:
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88. Outgoing r'ship FOUND_IN to/from Daphniphyllum Macropodum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Daphniphyllum Neilgherrense (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Daphniphyllum Paxianum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Daphniphyllum Subverticillatum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Drimia Sanguinea (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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8-Deacetylyunaconitine

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Phytochemical Properties

Associated Connections 124

Plant Connections 124