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COCONUT Compound

Cannabiripsol

CNP0205662.1 · C21H32O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameCannabiripsol
IUPAC Name(6~{a}~{R},9~{S},10~{S},10~{a}~{R})-6,6,9-trimethyl-3-pentyl-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromene-1,9,10-triol
COCONUT IDCNP0205662.1
CAS72236-32-9, 73639-52-8
InChIKeyTZGCTXUTNDNTTE-DYZHCLJRSA-N
InChIInChI=1S/C21H32O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,14,17,19,22-24H,5-10H2,1-4H3/t14-,17-,19+,21+/m1/s1
SMILESCCCCCC1=CC(O)=C2C(=C1)OC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H](O)[C@@H]21

Properties

Molecular FormulaC21H32O4
Molecular Weight348.48
Exact Mass348.23006
Log P (ALogP)3.90
TPSA69.92
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness2.07

Classification

NP PathwayPolyketides
NP SuperclassMeroterpenoids
NP ClassCannabinoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzopyrans
Chemical Subclass1-benzopyrans

Reported in GR-MAPs Plants

Canabis Sativa as “Cannabis sativa” in COCONUT

References (3)

  1. 10.1021/ACS.JNATPROD.5B00065
  2. 10.1021/NP50008A001
  3. 10.1021/acs.jnatprod.5b00065

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.