Cyasterone

PubChem CID: 119444

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Compound Synonyms	Cyasterone, Cyasteron, 17086-76-9, CHEBI:29012, (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one, AI3-44890, DTXSID60937843, (22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione, 5-beta-Stigmast-7-en-26-oic acid, 2-beta,3-beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-, Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone (2beta,3beta,5beta,22R,24S,25S,28R)-, 5beta-Stigmast-7-en-26-oic acid, 2beta,3beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-, Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (2beta,3beta,5beta,22R,24S,25S,28R)-, (3S,4S,5R)-4-((2R,3R)-2,3-dihydroxy-3-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)butyl)-3,5-dimethyloxolan-2-one, Cyasterone (Standard), VWR78EE33V, SCHEMBL990321, CHEMBL494249, HY-N0211R, NEFYSBQJYCICOG-YSEUJXISSA-N, DTXCID601366394, 5.beta.-Stigmast-7-en-26-oic acid, 2.beta.,3.beta.,14,20,22,28-hexahydroxy-6-oxo-, .gamma.-lactone, (22R,24S,25S,28R)-, HY-N0211, Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, .gamma.-lactone, (2.beta.,3.beta.,5.beta.,22R,24S,25S,28R)-, BDBM50414645, LMST01040153, s9414, AKOS015896829, CCG-269858, DA-62569, CS-0008256, C08816, Q27104031, Stigmast-7-ene-6,26-dione, 26,28-epoxy-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R,24S,25S,28R)-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	145.0
Hydrogen Bond Donor Count	5.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1
Np Classifier Class	Ecdysteroids
Deep Smiles	O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]C[C@@H][C@@H]C)OC=O)[C@H]5C)))))))O))O)C))))))C
Heavy Atom Count	37.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1CC(CCCC2CCC3C2CCC2C4CCCCC4C(O)CC32)CO1
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1010.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Uniprot Id	P34021, P08183
Iupac Name	(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.0
Gsk 4 400 Rule	False
Molecular Formula	C29H44O8
Scaffold Graph Node Bond Level	O=C1CC(CCCC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)CO1
Prediction Swissadme	0.0
Inchi Key	NEFYSBQJYCICOG-YSEUJXISSA-N
Silicos It Class	Soluble
Fcsp3	0.8620689655172413
Logs	-3.552
Rotatable Bond Count	4.0
Logd	0.479
Synonyms	cyasterone
Esol Class	Soluble
Functional Groups	CC(=O)OC, CC(C)=CC(C)=O, CO
Compound Name	Cyasterone
Prediction Hob Swissadme	0.0
Exact Mass	520.304
Formal Charge	0.0
Monoisotopic Mass	520.304
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	520.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.4530106000000016
Inchi	InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Smiles	C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Steroids

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67. Outgoing r'ship FOUND_IN to/from Aconitum Talassicum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Aconitum Tanguticum (Plant) Rel Props:Reference:
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70. Outgoing r'ship FOUND_IN to/from Aconitum Tianschanicum (Plant) Rel Props:Reference:
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76. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Reference:
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78. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Ajuga Australis (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Ajuga Bracteosa (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Ajuga Chamaepitys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
82. Outgoing r'ship FOUND_IN to/from Ajuga Ciliata (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
84. Outgoing r'ship FOUND_IN to/from Ajuga Forrestii (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Ajuga Genevensis (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Ajuga Integrifolia (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Ajuga Lupulina (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Ajuga Macrocarpa (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Ajuga Macrosperma (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Ajuga Nipponensis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ajuga Parviflora (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Ajuga Remota (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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96. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
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135. Outgoing r'ship FOUND_IN to/from Hypericum Reptans (Plant) Rel Props:Reference:
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137. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
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150. Outgoing r'ship FOUND_IN to/from Persicaria Capitata (Plant) Rel Props:Reference:
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155. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
156. Outgoing r'ship FOUND_IN to/from Pyrolirion Flavum (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Schefflera Capitata (Plant) Rel Props:Reference:
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166. Outgoing r'ship FOUND_IN to/from Thymbra Capitata (Plant) Rel Props:Reference:
167. Outgoing r'ship FOUND_IN to/from Trillium Camschatcense (Plant) Rel Props:Reference:
168. Outgoing r'ship FOUND_IN to/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
169. Outgoing r'ship FOUND_IN to/from Trillium Erectum (Plant) Rel Props:Reference:
170. Outgoing r'ship FOUND_IN to/from Trillium Govanianum (Plant) Rel Props:Reference:
171. Outgoing r'ship FOUND_IN to/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
172. Outgoing r'ship FOUND_IN to/from Urochloa Decumbens (Plant) Rel Props:Reference:
173. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
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175. Outgoing r'ship FOUND_IN to/from Zanthoxylum Flavum (Plant) Rel Props:Reference:
176. Outgoing r'ship FOUND_IN to/from Ziziphora Capitata (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 176

Plant Connections 176