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cannabichromene - Compound Summary (CID 30219)


Drug and Chemical Information: (Total:1)         

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BioActivity Results:
Tested in BioAssays: All: 1   Inactive: 1
BioActivity Summary: This Compound   with Similar Compounds

AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice


Depositor-Supplied Synonyms: (Total: 15)
Display: Next 5 | All | Sort:
Cannabichrome
CANNABICHROMENE
Cannanbichromene
Cannabinochromene
Pentylcannabichromene
C21H30O2
NSC291831
LS-39404
C08998
2H-1-Benzopyran-5-ol, 2-methyl-2-(4-methyl-3-pentenyl)-7-pentyl-


Properties Computed from Structure:
Molecular Weight314.4617 [g/mol]
Molecular FormulaC21H30O2
XLogP3-AA6.9
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count7
Tautomer Count12
Exact Mass314.22458
MonoIsotopic Mass314.22458
Topological Polar Surface Area29.5
Heavy Atom Count23
Formal Charge0
Complexity422
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
Canonical SMILES: CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O
InChI: InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,
23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N


Compound Information:
CID 30219   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 463 Links
Similar Conformers: 14 Links    View Conformers


Substance Information:
Substances: 11 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   CambridgeSoft Corporation ( 1 )
SID 7986160 - External ID: 1315
   DiscoveryGate ( 1 )
SID 8171434 - External ID: 30219
   DTP/NCI ( 1 )
SID 145517 - External ID: 291831
   LeadScope ( 1 )
SID 49889346 - External ID: LS-39404

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15024315 - External ID: 00459770

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 11190 - External ID: C08998

Physical Properties: 2 Links
   NIST ( 2 )
SID 10457835 - External ID: 3212277161
SID 10458105 - External ID: 3392317078

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 34672489 - External ID: 28064

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4973583 - External ID: 5225164

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 172395 - External ID: 020675518
     

2D

3D
Compound ID30219
Molecular Weight314.4617 [g/mol]
Molecular FormulaC21H30O2
XLogP3-AA6.9
H-Bond Donor1
H-Bond Acceptor2


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