beta-Vetivone

PubChem CID: 442406

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Compound Synonyms	beta-Vetivone, .beta.-Vetivone, 18444-79-6, V86K3R7R4P, .BETA.-VETIVONE [MI], DTXSID70885043, C09745, (5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one, Spiro[4.5]dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-, (5R,6R)-3-isopropylidene-6,10-dimethyl-spiro[4.5]dec-9-en-8-one, 2-ISOPROPYLIDENE-6,10-DIMETHYLSPIRO(4.5)DEC-6-EN-.BETA.-ONE, (5R-CIS)-6,10-DIMETHYL-2-(1-METHYLETHYLIDENE)SPIRO(4.5)DEC-6-EN-.BETA.-ONE, Spiro(4.5)dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethylidene)-, (5R,10R)-, AC1L9CRB, UNII-V86K3R7R4P, (5R,6R)-3-isopropylidene-6,10-dimethyl-spiro(4.5)dec-9-en-8-one, (5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro(4.5)dec-9-en-8-one, SureCN1544899, SCHEMBL1544899, CHEBI:10448, DTXCID001024451, Q27108643, 2-ISOPROPYLIDENE-6,10-DIMETHYLSPIRO(4.5)DEC-6-EN-BETA-ONE, (5R-CIS)-6,10-DIMETHYL-2-(1-METHYLETHYLIDENE)SPIRO(4.5)DEC-6-EN-BETA-ONE, 881-471-7
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	CC1CCC2(CC1)CCC(C)C2
Np Classifier Class	Spirovetivane sesquiterpenoids
Deep Smiles	O=CC[C@@H]C)[C@@]C=C6)C))CCC=CC)C))C5
Heavy Atom Count	16.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1CCC2(CCC(O)CC2)C1
Classyfire Subclass	Sesquiterpenoids
Isotope Atom Count	0.0
Molecular Complexity	382.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Iupac Name	(5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.2
Gsk 4 400 Rule	False
Molecular Formula	C15H22O
Scaffold Graph Node Bond Level	C=C1CCC2(C=CC(=O)CC2)C1
Prediction Swissadme	0.0
Inchi Key	ISLOGSAEQNKPGG-DOMZBBRYSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-4.093
Rotatable Bond Count	0.0
Logd	3.188
Synonyms	beta vetivone, beta-vetivone, vetivone, beta-, vetivone,beta-, β-vetivone
Esol Class	Soluble
Functional Groups	CC(=O)C=C(C)C, CC(C)=C(C)C
Compound Name	beta-Vetivone
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	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.2160079999999995
Inchi	InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1
Smiles	C[C@@H]1CC(=O)C=C([C@@]12CCC(=C(C)C)C2)C
Nring	2.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

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83. Outgoing r'ship FOUND_IN to/from Dracocephalum Foetidum (Plant) Rel Props:Reference:
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85. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Reference:
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204. Outgoing r'ship FOUND_IN to/from Vachellia Karroo (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Vachellia Leucophloea (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Vachellia Nilotica (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Vachellia Pennatula (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Verbascum Spinosum (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Verbena Littoralis (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Vetiveria Zizanioides (Plant) Rel Props:Source_db:npass_chem_all
211. Outgoing r'ship FOUND_IN to/from Xanthium Spinosum (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Zamia Angustifolia (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Zanthoxylum Spinosum (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 213

Plant Connections 213