EcoDrugPlus


Synonyms	Calanolide a NSC-650886
Status
Molecule Category	Free-form
UNII	S5A9TQN46W

Synonyms

Calanolide a

NSC-650886

Status

Molecule Category

Free-form

UNII

S5A9TQN46W


InChI Key	NIDRYBLTWYFCFV-UHFFFAOYSA-N
Smiles	CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O
InChI	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3

InChI Key

NIDRYBLTWYFCFV-UHFFFAOYSA-N

Smiles

CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O

InChI

InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C22H26O5
Molecular Weight	370.45
AlogP	4.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	68.9
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H26O5

Molecular Weight

370.45

AlogP

4.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

68.9

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human immunodeficiency virus 1	-	-	-	-	81-97

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human immunodeficiency virus 1

81-97

Resources	Reference
ChEMBL	CHEMBL270362
FDA SRS	S5A9TQN46W
PubChem	64972

Resources

Reference

ChEMBL

CHEMBL270362

FDA SRS

S5A9TQN46W

PubChem

64972

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...

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

Last update: Monday, 3 November 2025

CALANOLIDE A

Structure

Physicochemical Descriptors

Pharmacology

Cross References