Onopordopicrin

PubChem CID: 6440861

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Compound Synonyms	Onopordopicrin, [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate, 19889-00-0, CHEMBL522604, BDBM50433442, NCGC00169123-01, BRD-K13623064-001-01-0, 2-Propenoic acid, 2-(hydroxymethyl)-, 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester, (3aR-(3aR,4S,6E,10Z,11aR*))-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC2CCCCCCCCC2C1C
Np Classifier Class	Germacrane sesquiterpenoids
Deep Smiles	OC/C=C/[C@H]OC=O)C=C)[C@@H]5[C@H]C/C=CCC%13)))/C)))OC=O)C=C)CO
Heavy Atom Count	25.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1C(O)OC2CCCCCCCCC21
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	642.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Uniprot Id	P01103
Iupac Name	[(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.9
Gsk 4 400 Rule	True
Molecular Formula	C19H24O6
Scaffold Graph Node Bond Level	C=C1C(=O)OC2C=CCCC=CCCC12
Prediction Swissadme	1.0
Inchi Key	NOZAJYKZMCFNFG-DGKKXOEVSA-N
Silicos It Class	Soluble
Fcsp3	0.4736842105263157
Logs	-2.891
Rotatable Bond Count	5.0
Logd	1.244
Synonyms	onopordopicrin
Esol Class	Soluble
Functional Groups	C/C(C)=CC, C/C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO
Compound Name	Onopordopicrin
Prediction Hob Swissadme	1.0
Exact Mass	348.157
Formal Charge	0.0
Monoisotopic Mass	348.157
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	348.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	2.0
Lipinski Rule Of 5	True
Esol	-2.2370490000000003
Inchi	InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1
Smiles	C/C/1=C/CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)/CO
Nring	2.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	2.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
2. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Reference:
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7. Outgoing r'ship FOUND_IN to/from Centaurea Arbutifolia (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Centaurea Arenaria (Plant) Rel Props:Reference:
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10. Outgoing r'ship FOUND_IN to/from Centaurea Behen (Plant) Rel Props:Reference:
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25. Outgoing r'ship FOUND_IN to/from Centaurea Iberica (Plant) Rel Props:Reference:
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28. Outgoing r'ship FOUND_IN to/from Centaurea Melitensis (Plant) Rel Props:Reference:ISBN:9788185042138
29. Outgoing r'ship FOUND_IN to/from Centaurea Musimomum (Plant) Rel Props:Reference:
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34. Outgoing r'ship FOUND_IN to/from Centaurea Solstitialis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Centaurea Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
36. Outgoing r'ship FOUND_IN to/from Centaurea Spinosa (Plant) Rel Props:Reference:
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38. Outgoing r'ship FOUND_IN to/from Centaurea Zuccariniana (Plant) Rel Props:Reference:
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41. Outgoing r'ship FOUND_IN to/from Emilia Sonchifolia (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Eruca Sativa (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Medicago Falcata (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Medicago Hispida (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Medicago Lupulina (Plant) Rel Props:Reference:
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49. Outgoing r'ship FOUND_IN to/from Medicago Orthoceras (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Medicago Polymorpha (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
52. Outgoing r'ship FOUND_IN to/from Nigella Sativa (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
54. Outgoing r'ship FOUND_IN to/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
55. Outgoing r'ship FOUND_IN to/from Onopordum Algeriense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
56. Outgoing r'ship FOUND_IN to/from Onopordum Anatolicum (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Onopordum Illyricum (Plant) Rel Props:Source_db:npass_chem_all
58. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Pastinaca Sativa (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Saussurea Lappa (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Ziziphus Sativa (Plant) Rel Props:Reference:

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Onopordopicrin

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Phytochemical Properties

Associated Connections 63

Plant Connections 63