Vulgarone B

PubChem CID: 530428

Connections displayed (default: 10).

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Compound Synonyms	Vulgarone B, Longiverbenone, 64180-68-3, 1-Oxo-a-longipinene, 2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one, Longiverbenone (vulgarone b), CHEMBL2272434, DTXSID20983427, KTPOZFYJWLGJGH-UHFFFAOYSA-N, 2,6,6,11-tetramethyltricyclo[5.4.0.0^{2,8}]undec-10-en-9-one, 2,6,6,11-Tetramethyltricyclo[5.4.0.0~2,8~]undec-10-en-9-one, Tricyclo[5.4.0.0^2,^8]undec-10-en-9-one, 2,6,6,11-tetramethyl-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC2C3CCCCC2C13
Np Classifier Class	Longipinane sesquiterpenoids
Deep Smiles	CC=CC=O)CCC6C4C)CCCC7C)C
Heavy Atom Count	16.0
Classyfire Class	Prenol lipids
Description	Constituent of essential oil of Chrysanthemum vulgare (tansy). Vulgarone B is found in herbs and spices.
Scaffold Graph Node Level	OC1CCC2C3CCCCC2C13
Classyfire Subclass	Sesquiterpenoids
Isotope Atom Count	0.0
Molecular Complexity	390.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
Prediction Hob	1.0
Class	Prenol lipids
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.6
Superclass	Lipids and lipid-like molecules
Subclass	Sesquiterpenoids
Gsk 4 400 Rule	True
Molecular Formula	C15H22O
Scaffold Graph Node Bond Level	O=C1C=CC2C3CCCCC2C13
Prediction Swissadme	0.0
Inchi Key	KTPOZFYJWLGJGH-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.8
Logs	-4.845
Rotatable Bond Count	0.0
State	Solid
Logd	3.869
Synonyms	1-Oxo-a-longipinene, Longiverbenone (vulgarone b), Vulgarone B, 1-oxo-a-Longipinene, Vulgarone b, longiverbenone, vulgarone b, vulgarones b
Esol Class	Soluble
Functional Groups	CC(=O)C=C(C)C
Compound Name	Vulgarone B
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	218.167
Formal Charge	0.0
Monoisotopic Mass	218.167
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	218.33
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic homopolycyclic compounds
Lipinski Rule Of 5	True
Esol	-3.4302079999999995
Inchi	InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3
Smiles	CC1=CC(=O)C2C3C1C2(CCCC3(C)C)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Sesquiterpenoids
Np Classifier Superclass	Sesquiterpenoids

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8. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Reference:
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70. Outgoing r'ship FOUND_IN to/from Artemisia Pedemontana (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698002
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96. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699118
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99. Outgoing r'ship FOUND_IN to/from Atractylodes Japonica (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
101. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
102. Outgoing r'ship FOUND_IN to/from Clinopodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700100
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127. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
128. Outgoing r'ship FOUND_IN to/from Cyperus Scariosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1148642
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131. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Enydra Fluctuans (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<299::aid-ffj911>3.0.co;2-i
133. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719
134. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
135. Outgoing r'ship FOUND_IN to/from Griselinia Littoralis (Plant) Rel Props:Reference:
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142. Outgoing r'ship FOUND_IN to/from Mercurialis Annua (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:ISBN:9788172363093
144. Outgoing r'ship FOUND_IN to/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9780387706375
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146. Outgoing r'ship FOUND_IN to/from Verbena Litoralis (Plant) Rel Props:Reference:
147. Outgoing r'ship FOUND_IN to/from Viguiera Annua (Plant) Rel Props:Reference:

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Vulgarone B

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Phytochemical Properties

Associated Connections 147

Plant Connections 147