Secotanapartholide A

PubChem CID: 10356188

Connections displayed (default: 10).

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Compound Synonyms	secotanapartholide A, (4S,5S)-5-((1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one, (4S,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one, CHEMBL446076, SCHEMBL6365420
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	80.7
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC(C2CCCC2C)CC1C
Np Classifier Class	Germacrane sesquiterpenoids
Deep Smiles	CC=O)CC[C@H]C=C)C=O)O[C@@H]5[C@@H]C=O)C=C[C@@]5C)O
Heavy Atom Count	20.0
Classyfire Class	Lactones
Scaffold Graph Node Level	CC1CC(C2CCCC2O)OC1O
Classyfire Subclass	Gamma butyrolactones
Isotope Atom Count	0.0
Molecular Complexity	518.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	(4S,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	0.0
Gsk 4 400 Rule	True
Molecular Formula	C15H18O5
Scaffold Graph Node Bond Level	C=C1CC(C2CC=CC2=O)OC1=O
Prediction Swissadme	1.0
Inchi Key	RTOGTHJTQOMSQZ-GZCFXPHUSA-N
Silicos It Class	Soluble
Fcsp3	0.5333333333333333
Logs	-2.571
Rotatable Bond Count	4.0
Logd	0.366
Synonyms	tanapartholide a, seco
Esol Class	Very soluble
Functional Groups	C=C1CCOC1=O, CC(C)=O, CO, O=C1C=CCC1
Compound Name	Secotanapartholide A
Prediction Hob Swissadme	1.0
Exact Mass	278.115
Formal Charge	0.0
Monoisotopic Mass	278.115
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	278.3
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	-1.3266848
Inchi	InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1
Smiles	CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)[C@@H]2C(=O)C=C[C@@]2(C)O
Nring	2.0
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 Angelica Anomala (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Argyreia Imbricata (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Artemisia Abrotanum (Plant) Rel Props:Reference:
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7. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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33. Outgoing r'ship FOUND_IN to/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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92. Outgoing r'ship FOUND_IN to/from Artemisia Umbelliformis (Plant) Rel Props:Reference:
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95. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:
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98. Outgoing r'ship FOUND_IN to/from Calamus Thwaitesii (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Calophyllum Thwaitesii (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Cyperus Alopecuroides (Plant) Rel Props:Reference:
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102. Outgoing r'ship FOUND_IN to/from Cyperus Articulates (Plant) Rel Props:Reference:
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112. Outgoing r'ship FOUND_IN to/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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130. Outgoing r'ship FOUND_IN to/from Dicoma Anomala (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Eria Anomala (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Fabiana Imbricata (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Goniothalamus Amuyon (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Goniothalamus Arvensis (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Goniothalamus Borneensis (Plant) Rel Props:Reference:
136. Outgoing r'ship FOUND_IN to/from Goniothalamus Cheliensis (Plant) Rel Props:Reference:
137. Outgoing r'ship FOUND_IN to/from Goniothalamus Dolichocarpus (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Goniothalamus Gardneri (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Goniothalamus Giganteus (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Goniothalamus Griffithii (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Goniothalamus Howii (Plant) Rel Props:Reference:
142. Outgoing r'ship FOUND_IN to/from Goniothalamus Leiocarpus (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Goniothalamus Macranthus (Plant) Rel Props:Reference:
144. Outgoing r'ship FOUND_IN to/from Goniothalamus Malayanus (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Goniothalamus Sesquipedalis (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
147. Outgoing r'ship FOUND_IN to/from Goniothalamus Undulatus (Plant) Rel Props:Reference:
148. Outgoing r'ship FOUND_IN to/from Goniothalamus Waynaadensis (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Goniothalamus Wightii (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Hardenbergia Violacea (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Ipomoea Violacea (Plant) Rel Props:Reference:
152. Outgoing r'ship FOUND_IN to/from Maytenus Imbricata (Plant) Rel Props:Reference:
153. Outgoing r'ship FOUND_IN to/from Olax Imbricata (Plant) Rel Props:Reference:
154. Outgoing r'ship FOUND_IN to/from Pandanus Thwaitesii (Plant) Rel Props:Reference:
155. Outgoing r'ship FOUND_IN to/from Phaulopsis Imbricata (Plant) Rel Props:Reference:
156. Outgoing r'ship FOUND_IN to/from Pholidota Imbricata (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Rhodiola Imbricata (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Salsola Imbricata (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Salvinia Cucullata (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
161. Outgoing r'ship FOUND_IN to/from Stypandra Imbricata (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776
163. Outgoing r'ship FOUND_IN to/from Zehneria Thwaitesii (Plant) Rel Props:Reference:

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Secotanapartholide A

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Phytochemical Properties

Associated Connections 163

Plant Connections 163