(10S)-1-hydroxy-10-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one

CNP0325512.1 · C42H42O18 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(10S)-1-hydroxy-10-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
COCONUT ID	CNP0325512.1
InChIKey	SRMDEPOHSPJLPJ-HITTWEAOSA-N
InChI	InChI=1S/C42H42O18/c43-11-15-7-19-27(17-3-1-5-23(31(17)35(51)29(19)21(47)9-15)57-41-39(55)37(53)33(49)25(13-45)59-41)28-18-4-2-6-24(58-42-40(56)38(54)34(50)26(14-46)60-42)32(18)36(52)30-20(28)8-16(12-44)10-22(30)48/h1-10,25-28,33-34,37-50,53-56H,11-14H2/t25-,26-,27+,28+,33-,34-,37+,38+,39-,40-,41-,42-/m1/s1
SMILES	O=C1C2=C(O)C=C(CO)C=C2[C@@H]([C@@H]2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=CC=C32)C2=CC=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C12

Properties

Molecular Formula	C42H42O18
Molecular Weight	834.78
Exact Mass	834.23711
Log P (ALogP)	-1.51
TPSA	313.82
H-Bond Donors / Acceptors	12 / 18
Rotatable Bonds	9
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.09
NP-likeness	1.12

Classification

NP Pathway	Polyketides
NP Superclass	Polycyclic aromatic polyketides
NP Class	Anthraquinones and anthrones
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Cassia angustifolia	as “Senna alexandrina” in COCONUT

References (2)

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