13-Hydroxy-14-Oxocacalohastin

PubChem CID: 637824

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Compound Synonyms	13-Hydroxy-14-oxocacalohastin, (5S)-3-(hydroxymethyl)-9-methoxy-5-methyl-5,6-dihydrobenzo[f][1]benzofuran-4-carbaldehyde, 3-(hydroxymethyl)-9-methoxy-5-methyl-5,6-dihydronaphtho[2,3-b]furan-4-carbaldehyde, 3-Hydroxymethyl-9-methoxy-5-methyl-5,6-dihydro-naphtho[2,3-b]furan-4-carbaldehyde, naphtho[2,3-b]furan-4-carboxaldehyde, 5,6-dihydro-3-(hydroxymethyl)-9-methoxy-5-methyl-, (5S)-, (5S)-3-(hydroxymethyl)-9-methoxy-5-methyl-5,6-dihydrobenzo(f)(1)benzofuran-4-carbaldehyde, 3-(hydroxymethyl)-9-methoxy-5-methyl-5,6-dihydronaphtho(2,3-b)furan-4-carbaldehyde, 3-Hydroxymethyl-9-methoxy-5-methyl-5,6-dihydro-naphtho(2,3-b)furan-4-carbaldehyde, naphtho(2,3-b)furan-4-carboxaldehyde, 5,6-dihydro-3-(hydroxymethyl)-9-methoxy-5-methyl-, (5S)-, CHEMBL463711
Topological Polar Surface Area	59.7
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	20.0
Isotope Atom Count	0.0
Molecular Complexity	394.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(5S)-3-(hydroxymethyl)-9-methoxy-5-methyl-5,6-dihydrobenzo[f][1]benzofuran-4-carbaldehyde
Prediction Hob	1.0
Xlogp	2.3
Molecular Formula	C16H16O4
Prediction Swissadme	1.0
Inchi Key	OGSLGCUQMDVTNB-VIFPVBQESA-N
Fcsp3	0.3125
Logs	-3.921
Rotatable Bond Count	3.0
Logd	2.778
Compound Name	13-Hydroxy-14-Oxocacalohastin
Prediction Hob Swissadme	1.0
Exact Mass	272.105
Formal Charge	0.0
Monoisotopic Mass	272.105
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	272.29
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Esol	-3.1059600000000005
Inchi	InChI=1S/C16H16O4/c1-9-4-3-5-11-13(9)12(7-18)14-10(6-17)8-20-16(14)15(11)19-2/h3,5,7-9,17H,4,6H2,1-2H3/t9-/m0/s1
Smiles	C[C@H]1CC=CC2=C1C(=C3C(=COC3=C2OC)CO)C=O
Nring	3.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Amomum Aculeatum (Plant) Rel Props:Reference:
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31. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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129. Outgoing r'ship FOUND_IN to/from Quercus Acutissima (Plant) Rel Props:Reference:
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141. Outgoing r'ship FOUND_IN to/from Quercus Marilandica (Plant) Rel Props:Reference:
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143. Outgoing r'ship FOUND_IN to/from Quercus Oblongata (Plant) Rel Props:Reference:
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145. Outgoing r'ship FOUND_IN to/from Quercus Phillyraeoides (Plant) Rel Props:Reference:
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147. Outgoing r'ship FOUND_IN to/from Quercus Rubra (Plant) Rel Props:Reference:
148. Outgoing r'ship FOUND_IN to/from Quercus Semecarpifolia (Plant) Rel Props:Reference:
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157. Outgoing r'ship FOUND_IN to/from Senecio Jacobaea (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Solanum Villosum (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Stachytarpheta Mutabilis (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Stephania Discolor (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Ursinia Abrotanifolia (Plant) Rel Props:Reference:
163. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Reference:

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13-Hydroxy-14-Oxocacalohastin

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Phytochemical Properties

Associated Connections 163

Plant Connections 163