(Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol

PubChem CID: 91747207

Connections displayed (default: 10).

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Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2CCCC2C1
Np Classifier Class	Valerenane sesquiterpenoids
Deep Smiles	OC/C=C[C@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C
Heavy Atom Count	16.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC2CCCC2C1
Classyfire Subclass	Sesquiterpenoids
Isotope Atom Count	0.0
Molecular Complexity	324.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Iupac Name	(Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.3
Gsk 4 400 Rule	True
Molecular Formula	C15H24O
Scaffold Graph Node Bond Level	C1=C2CCCCC2CC1
Prediction Swissadme	1.0
Inchi Key	KIQXKOUFPHTUQS-PNTQQESLSA-N
Silicos It Class	Soluble
Fcsp3	0.7333333333333333
Logs	-3.323
Rotatable Bond Count	2.0
Logd	3.18
Synonyms	valerenol
Esol Class	Soluble
Functional Groups	C/C(C)=CC, CC(C)=C(C)C, CO
Compound Name	(Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol
Prediction Hob Swissadme	1.0
Exact Mass	220.183
Formal Charge	0.0
Monoisotopic Mass	220.183
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	220.35
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-3.1532071999999993
Inchi	InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8-/t11-,13+,14?/m0/s1
Smiles	C[C@H]1CC[C@@H](C2=C(CCC12)C)/C=C(/C)\CO
Nring	2.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:https://doi.org/10.12692/ijb/4.1.372-377
2. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
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16. Outgoing r'ship FOUND_IN to/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862075
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24. Outgoing r'ship FOUND_IN to/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643608
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37. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1763
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57. Outgoing r'ship FOUND_IN to/from Saussurea Carthamoides (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Saussurea Cordifolia (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
60. Outgoing r'ship FOUND_IN to/from Saussurea Glaciales (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Saussurea Gossypiphora (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Reference:
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69. Outgoing r'ship FOUND_IN to/from Saussurea Mimborum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Saussurea Neopulchella (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Saussurea Obvallata (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Saussurea Pantilingiana (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Saussurea Pulchella (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Saussurea Roylei (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Saussurea Salicifolia (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Saussurea Simpsoniana (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Saussurea Stella (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Saussurea Superba (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Saussurea Taraxifolia (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Saussurea Triangulata (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975
84. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644049
85. Outgoing r'ship FOUND_IN to/from Valeriana Amurensis (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Valeriana Cardamines (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Valeriana Dubia (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Valeriana Fedtschenkoi (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Valeriana Hardwickii (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansii (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Valeriana Laxiflora (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Valeriana Leschenaultia (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Valeriana Microphylla (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
96. Outgoing r'ship FOUND_IN to/from Valeriana Wallichii (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Valeriana Wolgensis (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

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(Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol

Graph

Phytochemical Properties

Associated Connections 98

Plant Connections 98