EcoDrugPlus


Synonyms	8,8-diapocarotenedioic acid CI-75100 Ci 75100 Crocetin LEAF-4L6715 Leaf-4l7520 NSC-407300 Trans-crocetin Transcrocetin Transcrocetinate Transcrocetinic acid
Status
Molecule Category	Free-form
UNII	20TC155L9C

Synonyms

8,8-diapocarotenedioic acid

CI-75100

Ci 75100

Crocetin

LEAF-4L6715

Leaf-4l7520

NSC-407300

Trans-crocetin

Transcrocetin

Transcrocetinate

Transcrocetinic acid

Status

Molecule Category

Free-form

UNII

20TC155L9C


InChI Key	PANKHBYNKQNAHN-MQQNZMFNSA-N
Smiles	CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O
InChI	InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

InChI Key

PANKHBYNKQNAHN-MQQNZMFNSA-N

Smiles

CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O

InChI

InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

Property Name	Value
Molecular Formula	C20H24O4
Molecular Weight	328.41
AlogP	4.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	74.6
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H24O4

Molecular Weight

328.41

AlogP

4.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

74.6

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
ChEBI	3918
ChEMBL	CHEMBL464792
DrugBank	DB05974
FDA SRS	20TC155L9C
KEGG	C08588
SureChEMBL	SCHEMBL20977
ZINC	ZINC000004097701

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

KEGG

SureChEMBL

ZINC

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

TRANSCROCETIN

Structure

Physicochemical Descriptors

Cross References