EcoDrugPlus


Synonyms	Fumitremorgin B
Molecule Category	Free-form
UNII	ITN5B384F8
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

Fumitremorgin B

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	WKDABLWSPHOACG-DKNHICIASA-N
Smiles	COc1ccc2c3[C@H](O)[C@]4(O)CN5CCC[C@H]5CN4[C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1
InChI	InChI=1S/C27H37N3O3/c1-17(2)10-12-29-22-14-20(33-5)8-9-21(22)24-25(29)23(13-18(3)4)30-15-19-7-6-11-28(19)16-27(30,32)26(24)31/h8-10,13-14,19,23,26,31-32H,6-7,11-12,15-16H2,1-5H3/t19-,23-,26-,27+/m0/s1

InChI Key

WKDABLWSPHOACG-DKNHICIASA-N

Smiles

COc1ccc2c3[C@H](O)[C@]4(O)CN5CCC[C@H]5CN4[C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1

InChI

InChI=1S/C27H37N3O3/c1-17(2)10-12-29-22-14-20(33-5)8-9-21(22)24-25(29)23(13-18(3)4)30-15-19-7-6-11-28(19)16-27(30,32)26(24)31/h8-10,13-14,19,23,26,31-32H,6-7,11-12,15-16H2,1-5H3/t19-,23-,26-,27+/m0/s1

Property Name	Value
Molecular Formula	C27H37N3O3
Molecular Weight	451.6
AlogP	4.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	61.1
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H37N3O3

Molecular Weight

451.6

AlogP

4.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

61.1

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL1089482
FDA SRS	ITN5B384F8
PubChem	46885607

Resources

Reference

ChEMBL

CHEMBL1089482

FDA SRS

ITN5B384F8

PubChem

46885607

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

FUMITREMORGIN B

Structure

Physicochemical Descriptors

Cross References