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β-Cembrenediol

CAT: 0931-T35434-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T35434-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
57605-81-9
Target
IDO, Indoleamine 2,3-Dioxygenase (IDO), Others
Related Pathways
Metabolism, Others
Bioactivity
β-Cembrenediol (β-CBT) is a natural product from tobacco plants that is found in cigarette smoke condensate. β-CBT inhibits induction of the early antigen of Epstein-Barr virus (EA-EBV) by 12-O-tetradecanoylphorbol-13-acetate (TPA) in vitro (IC50 = 21.9 μM) . It inhibits tumor promoting effects of TPA on 7,12-demethylbenz[a]anthracene-induced papilloma formation in vivo. β-CBT is also released into soil by flue-cured tobacco plants and exerts autotoxicity as well as phytotoxic activity against L. sativa seedlings.
Smiles
CC(C)[C@@H]1CC\C(C)=C/CC\C(C)=C/[C@H](O)C[C@@](C)(O)\C=C\1 |c:7,12,t:20|
Molecular Formula
C20H34O2
Molecular Weight
306.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(+)-beta-Cembratrienediol

beta-Cembrenediol has been reported in Nicotiana tabacum with data available.

CAS Number57605-81-9
PubChem CID6440192
IUPAC Name(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
Molecular FormulaC20H34O2
Molecular Weight306.5
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity431
SMILES
C/C/1=C/CC/C(=C\[C@@H](C[C@@](/C=C\[C@@H](CC1)C(C)C)(C)O)O)/C
InChI
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20+/m1/s1
InChIKey
RIVKDDXPCFBMOV-PCFHHCMKSA-N
Chemical Structure
2D Structure
2D structure of (+)-beta-Cembratrienediol
CAS: 57605-81-9
CID: 6440192
Formula: C20H34O2
MW: 306.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass306.255880323
Monoisotopic Mass306.255880323
Topological Polar Surface Area40.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
469339-01α-Cembrenediol
RM-C647002-01β-Cembrenediol
AR-C06953-01A-Cembrenediol
TRC-C256553-1MGb-Cembrenediol
MBS5796782beta-Cembrenediol
MBS5790126alpha-Cembrenediol
GTR19281322β-Cembrenediol Methyl Ether

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