EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID70677021

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID70677021


InChI Key	VITZNDKHSIWPSR-HZPDHXFCSA-N
Smiles	CCCCCC1=CC(O)=C2[C@@H]3C=C(C)CC[C@H]3C(C)(C)OC2=C1C(O)=O
InChI	InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1

InChI Key

VITZNDKHSIWPSR-HZPDHXFCSA-N

Smiles

CCCCCC1=CC(O)=C2[C@@H]3C=C(C)CC[C@H]3C(C)(C)OC2=C1C(O)=O

InChI

InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1

Property Name	Value
Molecular Formula	C22H30O4
Molecular Weight	358.21
AlogP	5.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	66.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H30O4

Molecular Weight

358.21

AlogP

5.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

66.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	23978-84-9
NORMAN SUSDAT
PubChem	46889976
ChemSpider	24665272.0

Resources

Reference

CAS NUMBER

23978-84-9

NORMAN SUSDAT

PubChem

46889976

ChemSpider

24665272.0

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

(6AR,10AR)-1-HYDROXY-6,6,9-TRIMETHYL-3-PENTYL-6A,7,8,10A-TETRAHYDRO-6H-DIBENZO[B,D]PYRAN-4-CARBOXYLIC ACID (THCA-B)

Structure

Physicochemical Descriptors

Cross References