Aegicerin

PubChem CID: 15558423

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Compound Synonyms	Aegicerin, (1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one, (1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-2-one, CHEMBL522394, 2749-23-7
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2C3CCC4CCCCC4C3CCC23CCC12CCCCC23
Np Classifier Class	Oleanane triterpenoids
Deep Smiles	O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)CC=O)[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C
Heavy Atom Count	33.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	891.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	(1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	6.4
Gsk 4 400 Rule	False
Molecular Formula	C30H48O3
Scaffold Graph Node Bond Level	O=C1CC2C3CCC4CCCCC4C3CCC23OCC12CCCCC23
Prediction Swissadme	0.0
Inchi Key	HAORCLCFRZGQJZ-FZUFEACKSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.9666666666666668
Logs	-5.383
Rotatable Bond Count	0.0
Logd	4.858
Synonyms	aegicerin
Esol Class	Poorly soluble
Functional Groups	CC(C)=O, CO, COC
Compound Name	Aegicerin
Prediction Hob Swissadme	0.0
Exact Mass	456.36
Formal Charge	0.0
Monoisotopic Mass	456.36
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	456.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-6.7036082000000015
Inchi	InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21+,22-,26-,27+,28-,29+,30-/m0/s1
Smiles	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@H]4CC(CC6)(C)C)CO5)C)C)(C)C)O
Nring	6.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

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150. Outgoing r'ship FOUND_IN to/from Rhododendron Barbatum (Plant) Rel Props:Reference:
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153. Outgoing r'ship FOUND_IN to/from Rhododendron Campylocarpum (Plant) Rel Props:Reference:
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195. Outgoing r'ship FOUND_IN to/from Terminalia Procera (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Typha Latifolia (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Viburnum Erubescens (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:

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Associated Connections 199

Plant Connections 199