EcoDrugPlus


Synonyms	Nimbolide
Molecule Category	Free-form
UNII	N993G4LGD6
EPA CompTox	DTXSID20948894
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

Nimbolide

Molecule Category

Free-form

UNII

N993G4LGD6

EPA CompTox

DTXSID20948894

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	JZIQWNPPBKFOPT-LSYMHUITSA-N
Smiles	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)[C@@H]56
InChI	InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1

InChI Key

JZIQWNPPBKFOPT-LSYMHUITSA-N

Smiles

COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)[C@@H]56

InChI

InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1

Property Name	Value
Molecular Formula	C27H30O7
Molecular Weight	466.52
AlogP	2.76
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	92.04
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H30O7

Molecular Weight

466.52

AlogP

2.76

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

92.04

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	25990-37-8
ChEMBL	CHEMBL426690
FDA SRS	N993G4LGD6
PubChem	12313376
SureChEMBL	SCHEMBL2146198

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NIMBOLIDE

Structure

Physicochemical Descriptors

Cross References