[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

PubChem CID: 102004410

Connections displayed (default: 10).

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Compound Synonyms	Indaconitine, 4491-19-4, AKOS037514695
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	133.0
Hydrogen Bond Donor Count	2.0
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]6COC))C5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC
Heavy Atom Count	45.0
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	1180.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.3
Gsk 4 400 Rule	False
Molecular Formula	C34H47NO10
Scaffold Graph Node Bond Level	O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme	0.0
Inchi Key	PHDZNMWTZQPAEW-GCAJCDAMSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.7647058823529411
Logs	-3.805
Rotatable Bond Count	11.0
Logd	1.719
Synonyms	indaconitine
Esol Class	Soluble
Functional Groups	CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC
Compound Name	[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob Swissadme	0.0
Exact Mass	629.32
Formal Charge	0.0
Monoisotopic Mass	629.32
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	629.7
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	-3.9045980666666678
Inchi	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)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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76. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Reference:ISBN:9788185042084
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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:
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82. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
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84. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
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86. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
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101. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:

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[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Graph

Phytochemical Properties

Associated Connections 101

Plant Connections 101