Epoxynobilin

PubChem CID: 9998730

Connections displayed (default: 10).

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Compound Synonyms	epoxynobilin, DTXSID10433966, Heliangin, 13323-48-3, ((1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo(9.3.0.04,6)tetradec-9-en-2-yl) (Z)-2-methylbut-2-enoate, [(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate, CHEMBL483867, DTXCID80384794, BDBM50433431, C09474
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	85.4
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC2CCCCC3CC3CCC2C1C
Np Classifier Class	Germacrane sesquiterpenoids
Deep Smiles	C/C=CC=O)O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O))))))))))/C
Heavy Atom Count	26.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1C(O)OC2CCCCC3OC3CCC21
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	705.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	6.0
Uniprot Id	P01103
Iupac Name	[(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.9
Gsk 4 400 Rule	True
Molecular Formula	C20H26O6
Scaffold Graph Node Bond Level	C=C1C(=O)OC2C=CCCC3OC3CCC12
Prediction Swissadme	1.0
Inchi Key	DZTWAOVNNLDWNH-AUWKULLQSA-N
Silicos It Class	Soluble
Fcsp3	0.6
Logs	-2.291
Rotatable Bond Count	3.0
Logd	1.056
Synonyms	1,10-epoxynobilin
Esol Class	Soluble
Functional Groups	C/C(C)=C/C, C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, C[C@H]1O[C@@]1(C)C
Compound Name	Epoxynobilin
Prediction Hob Swissadme	1.0
Exact Mass	362.173
Formal Charge	0.0
Monoisotopic Mass	362.173
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	362.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	6.0
Total Bond Stereocenter Count	2.0
Lipinski Rule Of 5	True
Esol	-3.0734164000000006
Inchi	InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1
Smiles	C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	2.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

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93. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Trifolium Montanum (Plant) Rel Props:Reference:
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111. Outgoing r'ship FOUND_IN to/from Viguiera Stenoloba (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Zingiber Capitatum (Plant) Rel Props:Reference:

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Epoxynobilin

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Phytochemical Properties

Associated Connections 112

Plant Connections 112