1-[(1S,4aS,5R,8aS)-5-hydroxy-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone

PubChem CID: 101417439

Connections displayed (default: 10).

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Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCCC2CCCCC12
Np Classifier Class	Oplopane sesquiterpenoids
Deep Smiles	CC=C[C@H][C@H][C@@H]C6)O))C=C)CC[C@@H]6C=O)C
Heavy Atom Count	16.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	CC1CCCC2CCCCC12
Classyfire Subclass	Alcohols and polyols
Isotope Atom Count	0.0
Molecular Complexity	354.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	1-[(1S,4aS,5R,8aS)-5-hydroxy-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organic oxygen compounds
Xlogp	1.1
Gsk 4 400 Rule	True
Molecular Formula	C14H20O2
Scaffold Graph Node Bond Level	C=C1CCCC2C=CCCC12
Prediction Swissadme	1.0
Inchi Key	VKTCMILHNZQTDC-AAVRWANBSA-N
Silicos It Class	Soluble
Fcsp3	0.6428571428571429
Logs	-0.429
Rotatable Bond Count	1.0
Logd	0.988
Synonyms	khusitoneol
Esol Class	Very soluble
Functional Groups	C=C(C)C, CC(C)=CC, CC(C)=O, CO
Compound Name	1-[(1S,4aS,5R,8aS)-5-hydroxy-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone
Prediction Hob Swissadme	1.0
Exact Mass	220.146
Formal Charge	0.0
Monoisotopic Mass	220.146
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	220.31
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-1.8140344
Inchi	InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3/t11-,12-,13-,14-/m1/s1
Smiles	CC1=C[C@@H]2[C@H](CCC(=C)[C@H]2[C@@H](C1)O)C(=O)C
Nring	1.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Abies Alba (Plant) Rel Props:Reference:
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58. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042138
60. Outgoing r'ship FOUND_IN to/from Citharexylum Spinosum (Plant) Rel Props:Reference:
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62. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
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64. Outgoing r'ship FOUND_IN to/from Curcuma Angustifolia (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
66. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Cyanostegia Angustifolia (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Cynoglossum Amabile (Plant) Rel Props:Reference:
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70. Outgoing r'ship FOUND_IN to/from Cynoglossum Germanicum (Plant) Rel Props:Reference:
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77. Outgoing r'ship FOUND_IN to/from Cynoglossum Zeylanicum (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
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80. Outgoing r'ship FOUND_IN to/from Dracaena Angustifolia (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Dracena Angustifolia (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Dracocephalum Foetidum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Dracocephalum Modavicum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavicum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Dracocephalum Rupestre (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Dracocephalum Ruyschiana (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Dracocephalum Stamineum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Dracocephalum Stramonium (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Dracocephalum Tanguticum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Drypetes Littoralis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Echinacea Angustifolia (Plant) Rel Props:Reference:
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103. Outgoing r'ship FOUND_IN to/from Griselinia Littoralis (Plant) Rel Props:Reference:
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118. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Source_db:npass_chem_all
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197. Outgoing r'ship FOUND_IN to/from Teucrium Yemense (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Tricholepis Angustifolia (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Turnera Angustifolia (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Typha Angustifolia (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Vachellia Karroo (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Vachellia Leucophloea (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Vachellia Nilotica (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Vachellia Pennatula (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Verbascum Spinosum (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Verbena Littoralis (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Xanthium Spinosum (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Zamia Angustifolia (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Zanthoxylum Spinosum (Plant) Rel Props:Reference:

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1-[(1S,4aS,5R,8aS)-5-hydroxy-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone

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Phytochemical Properties

Associated Connections 209

Plant Connections 209