Erythrocentaurin

PubChem CID: 191120

Connections displayed (default: 10).

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Compound Synonyms	Erythrocentaurin, 50276-98-7, 5-Formyl-3,4-dihydroisocoumarin, 1-Oxoisochroman-5-carbaldehyde, Erythrocentaurine, 1-oxo-3,4-dihydroisochromene-5-carbaldehyde, 295RS6D94V, 1H-2-Benzopyran-5-carboxaldehyde, 3,4-dihydro-1-oxo-, 5-Formyl-3,4-dihydroisocoumarin, 1-Oxo-3,4-dihydroisochromene-5-carbaldehyde, 3,4-Dihydro-1-oxo-1H-2-benzopyran-5-carbaldehyde, UNII-295RS6D94V, ERYTHROCENTAURIN [MI], 3,4-Dihydro-1-oxo-1H-2-benzopyran-5-carboxaldehyde, SCHEMBL1649253, CHEMBL3397161, 5-formyl-2,3-dihydroisocoumarin, DTXSID30198282, TUADBWMDDLWUME-UHFFFAOYSA-N, ACA27698, HY-N3861, AKOS032949101, DB-261919, CS-0024353, ISOCOUMARIN, 5-FORMYL-3,4-DIHYDRO-, C22679, 1-oxo-3,4-dihydro-1H-2-benzopyran-5-carbaldehyde, 1-Oxo-3,4-dihydro-1H-isochromene-5-carbaldehyde #, Q27254390
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCCC2CCCCC12
Deep Smiles	O=Ccccccc6CCOC6=O
Heavy Atom Count	13.0
Classyfire Class	Benzopyrans
Scaffold Graph Node Level	OC1OCCC2CCCCC21
Classyfire Subclass	2-benzopyrans
Isotope Atom Count	0.0
Molecular Complexity	224.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	1-oxo-3,4-dihydroisochromene-5-carbaldehyde
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	1.3
Gsk 4 400 Rule	True
Molecular Formula	C10H8O3
Scaffold Graph Node Bond Level	O=C1OCCc2ccccc21
Prediction Swissadme	0.0
Inchi Key	TUADBWMDDLWUME-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.2
Logs	-2.717
Rotatable Bond Count	1.0
Logd	1.422
Synonyms	erythrocentaurin, erythrocentaurine
Esol Class	Soluble
Functional Groups	cC(=O)OC, cC=O
Compound Name	Erythrocentaurin
Prediction Hob Swissadme	0.0
Exact Mass	176.047
Formal Charge	0.0
Monoisotopic Mass	176.047
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	176.17
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.0078986615384613
Inchi	InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
Smiles	C1COC(=O)C2=CC=CC(=C21)C=O
Nring	2.0
Defined Bond Stereocenter Count	0.0
Egan Rule	True

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66. Outgoing r'ship FOUND_IN to/from Enicostema Axillare (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9789327275590
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Erythrocentaurin

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Phytochemical Properties

Associated Connections 144

Plant Connections 144