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COCONUT Compound

(6aR,10R,10aR)-6,6-dimethyl-9-methylidene-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-1,10-diol

CNP0343008.1 · C21H30O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(6aR,10R,10aR)-6,6-dimethyl-9-methylidene-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-1,10-diol
IUPAC Name(6~{a}~{R},10~{R},10~{a}~{R})-6,6-dimethyl-9-methylene-3-pentyl-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromene-1,10-diol
COCONUT IDCNP0343008.1
CAS56986-42-6
InChIKeyHDNJNVPZXVJOMB-ZTNFWEORSA-N
InChIInChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18-,20+/m1/s1
SMILESC=C1CC[C@@H]2[C@H](C3=C(O)C=C(CCCCC)C=C3OC2(C)C)[C@H]1O

Properties

Molecular FormulaC21H30O3
Molecular Weight330.47
Exact Mass330.21949
Log P (ALogP)4.71
TPSA49.69
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness2.16

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 (2)

  1. 10.1021/ACS.JNATPROD.5B00065
  2. 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.