EcoDrugPlus


Synonyms	NSC-266494 Simalikalactone D
Molecule Category	Free-form
UNII	7X8H7357FU
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

NSC-266494

Simalikalactone D

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	OKIKYYZNNZCZRX-ZPUVFWQWSA-N
Smiles	CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3(C)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O
InChI	InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1

InChI Key

OKIKYYZNNZCZRX-ZPUVFWQWSA-N

Smiles

CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3(C)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O

InChI

InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1

Property Name	Value
Molecular Formula	C25H34O9
Molecular Weight	478.53
AlogP	0.53
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	139.59
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H34O9

Molecular Weight

478.53

AlogP

0.53

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

139.59

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL480882
FDA SRS	7X8H7357FU
PubChem	15161842

Resources

Reference

ChEMBL

CHEMBL480882

FDA SRS

7X8H7357FU

PubChem

15161842

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SIMALIKALACTONE D

Structure

Physicochemical Descriptors

Cross References