Physagulin-d

CNP0240174.2 · C34H52O10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name	Physagulin-d
IUPAC Name	(2~{R})-2-[(1~{S})-1-[(1~{S},3~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-1-hydroxy-10,13-dimethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
COCONUT ID	CNP0240174.2
CAS	146713-92-0
InChIKey	KRHHFPJGGBLAAH-MYBCZMNMSA-N
InChI	InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3/t17-,19+,20-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1
SMILES	CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1

Properties

Molecular Formula	C34H52O10
Molecular Weight	620.78
Exact Mass	620.35605
Log P (ALogP)	1.98
TPSA	166.14
H-Bond Donors / Acceptors	6 / 10
Rotatable Bonds	6
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.19
NP-likeness	3.14

Classification

NP Pathway	Terpenoids
NP Superclass	Steroids
NP Class	Ergostane steroids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Steroids and steroid derivatives
Chemical Subclass	Steroid lactones

Reported in GR-MAPs Plants

Withania somnifera	as “Withania somnifera” in COCONUT

References (9)

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