(9~{R})-9-[(9~{R})-2-carboxy-1,8-dihydroxy-10-oxo-9~{H}-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9~{H}-anthracene-2-carboxylic acid

CNP0227644.2 · C30H18O10 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(9~{R})-9-[(9~{R})-2-carboxy-1,8-dihydroxy-10-oxo-9~{H}-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9~{H}-anthracene-2-carboxylic acid
COCONUT ID	CNP0227644.2
InChIKey	UVVHNHMVTQRBOM-CJFMBICVSA-N
InChI	InChI=1S/C30H18O10/c31-17-5-2-4-13-21(17)25(24-14(26(13)34)7-8-15(27(24)35)30(39)40)20-12-3-1-6-18(32)22(12)28(36)23-16(20)9-11(29(37)38)10-19(23)33/h1-10,20,25,31-33,35H,(H,37,38)(H,39,40)/t20-,25-/m1/s1
SMILES	O=C(O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@@H]3C4=C(O)C=CC=C4C(=O)C4=CC=C(C(=O)O)C(O)=C43)C2=C1

Properties

Molecular Formula	C30H18O10
Molecular Weight	538.46
Exact Mass	538.09000
Log P (ALogP)	3.96
TPSA	189.66
H-Bond Donors / Acceptors	6 / 8
Rotatable Bonds	3
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.22
NP-likeness	1.06

Classification

NP Pathway	Polyketides
NP Superclass	Polycyclic aromatic polyketides
NP Class	Anthraquinones and anthrones
Chemical Superclass	Benzenoids
Chemical Class	Anthracenes
Chemical Subclass	Anthracenecarboxylic acids and derivatives

Reported in GR-MAPs Plants

Cassia angustifolia	as “Senna alexandrina” in COCONUT

References (1)

10.1055/S-0028-1097343

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.

COCONUT Compound