Sorgoleone

PubChem CID: 6475682

Connections displayed (default: 10).

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Compound Synonyms	sorgoleone, CHEBI:61117, 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione, 2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-1,4-benzoquinone, 2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-p-benzoquinone, 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione, 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'- pentadecatriene]-p-benzoquinone, Sorgoleone-358, 2-hydroxy-5-methoxy-3-((8Z,11Z)-pentadeca-8,11,14-trienyl)cyclohexa-2,5-diene-1,4-dione, 2-hydroxy-5-methoxy-3-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)cyclohexa-2,5-diene-1,4-dione, 2-hydroxy-5-methoxy-3-((Z,Z)-8',11',14'-pentadecatriene)-p-benzoquinone, 2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'-pentadecatriene]-p-benzoquinone, CHEMBL463021, SCHEMBL16174036, LMPK15050001, AT41495, Q27130824, 2-hydroxy-5-methoxy-3-(8Z,11Z,14Z-pentadecatrien-1-yl)-1,4-benzoquinone
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC(C)CC1
Np Classifier Class	Aromatic polyketides with side chains
Deep Smiles	C=CC/C=CC/C=CCCCCCCCC=CO)C=O)C=CC6=O))OC
Heavy Atom Count	26.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	OC1CCC(O)CC1
Classyfire Subclass	Carbonyl compounds
Isotope Atom Count	0.0
Molecular Complexity	606.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P69560
Iupac Name	2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Organic oxygen compounds
Xlogp	6.0
Gsk 4 400 Rule	False
Molecular Formula	C22H30O4
Scaffold Graph Node Bond Level	O=C1C=CC(=O)C=C1
Prediction Swissadme	0.0
Inchi Key	FGWRUVXUQWGLOX-AFJQJTPPSA-N
Silicos It Class	Soluble
Fcsp3	0.4545454545454545
Logs	-3.619
Rotatable Bond Count	13.0
Logd	2.973
Synonyms	sorgoleone
Esol Class	Soluble
Functional Groups	C/C=CC, C=CC, COC1=CC(=O)C(O)=C(C)C1=O
Compound Name	Sorgoleone
Prediction Hob Swissadme	0.0
Exact Mass	358.214
Formal Charge	0.0
Monoisotopic Mass	358.214
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	358.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	2.0
Lipinski Rule Of 5	True
Esol	-5.0034636
Inchi	InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-
Smiles	COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\C/C=C\CC=C)O
Nring	1.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	2.0
Egan Rule	True
Np Classifier Superclass	Aromatic polyketides

1. Outgoing r'ship FOUND_IN to/from Alstonia Neriifolia (Plant) Rel Props:Reference:
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90. Outgoing r'ship FOUND_IN to/from Senecio Quinquelobus (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Senecio Renardii (Plant) Rel Props:Reference:
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95. Outgoing r'ship FOUND_IN to/from Senecio Rosmarinifolius (Plant) Rel Props:Reference:
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97. Outgoing r'ship FOUND_IN to/from Senecio Rupestris (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Senecio Ruwenzoriensis (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Senecio Sandersonii (Plant) Rel Props:Reference:
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115. Outgoing r'ship FOUND_IN to/from Senecio Zoellneri (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
117. Outgoing r'ship FOUND_IN to/from Sorghum Halepense (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Sorghum Vulgare (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Thevetia Neriifolia (Plant) Rel Props:Reference:
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131. Outgoing r'ship FOUND_IN to/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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138. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 138

Plant Connections 138